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@article{DBLP:journals/jcisd/AbrahamI06,
author = {Michael H. Abraham and
Adam Ibrahim},
title = {Gas to Olive Oil Partition Coefficients: {A} Linear Free Energy Analysis},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1735--1741},
year = {2006},
url = {https://doi.org/10.1021/ci060047p},
doi = {10.1021/CI060047P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AbrahamI06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AjmaniJK06,
author = {Subhash Ajmani and
Kamalakar Jadhav and
Sudhir A. Kulkarni},
title = {Three-Dimensional {QSAR} Using the k-Nearest Neighbor Method and Its
Interpretation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {24--31},
year = {2006},
url = {https://doi.org/10.1021/ci0501286},
doi = {10.1021/CI0501286},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AjmaniJK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AjmaniRBL06,
author = {Subhash Ajmani and
Stephen C. Rogers and
Mark H. Barley and
David J. Livingstone},
title = {Application of {QSPR} to Mixtures},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2043--2055},
year = {2006},
url = {https://doi.org/10.1021/ci050559o},
doi = {10.1021/CI050559O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AjmaniRBL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlisaraieHF06,
author = {Laleh Alisaraie and
Lars A. Haller and
Gregor Fels},
title = {A QXP-Based Multistep Docking Procedure for Accurate Prediction of
Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1174--1187},
year = {2006},
url = {https://doi.org/10.1021/ci050343m},
doi = {10.1021/CI050343M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlisaraieHF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlmericoTLDBMCD06,
author = {Anna Maria Almerico and
Marco Tutone and
Antonino Lauria and
Patrizia Diana and
Paola Barraja and
Alessandra Montalbano and
Girolamo Cirrincione and
Gaetano Dattolo},
title = {A Multivariate Analysis of {HIV-1} Protease Inhibitors and Resistance
Induced by Mutation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {168--179},
year = {2006},
url = {https://doi.org/10.1021/ci050139z},
doi = {10.1021/CI050139Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlmericoTLDBMCD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmariAZFMINCN06,
author = {Shinji Amari and
Masahiro Aizawa and
Junwei Zhang and
Kaori Fukuzawa and
Yuji Mochizuki and
Yoshio Iwasawa and
Kotoko Nakata and
Hiroshi Chuman and
Tatsuya Nakano},
title = {{VISCANA:} Visualized Cluster Analysis of Protein-Ligand Interaction
Based on the ab Initio Fragment Molecular Orbital Method for Virtual
Ligand Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {221--230},
year = {2006},
url = {https://doi.org/10.1021/ci050262q},
doi = {10.1021/CI050262Q},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmariAZFMINCN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AminW06,
author = {Elizabeth A. Amin and
William J. Welsh},
title = {Highly Predictive CoMFA and CoMSIA Models for Two Series of Stromelysin-1
{(MMP-3)} Inhibitors Elucidate S1' and S1-S2' Binding Modes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1775--1783},
year = {2006},
url = {https://doi.org/10.1021/ci060089d},
doi = {10.1021/CI060089D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AminW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AminW06a,
author = {Elizabeth A. Amin and
William J. Welsh},
title = {A Preliminary in Silico Lead Series of 2-Phthalimidinoglutaric Acid
Analogues Designed as {MMP-3} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2104--2109},
year = {2006},
url = {https://doi.org/10.1021/ci0601362},
doi = {10.1021/CI0601362},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AminW06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArodzYD06,
author = {Tomasz Arodz and
David A. Yuen and
Arkadiusz Z. Dudek},
title = {Ensemble of Linear Models for Predicting Drug Properties},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {416--423},
year = {2006},
url = {https://doi.org/10.1021/ci050375\%2B},
doi = {10.1021/CI050375\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ArodzYD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AruksakunwongWHS06,
author = {Ornjira Aruksakunwong and
Peter Wolschann and
Supot Hannongbua and
Pornthep Sompornpisut},
title = {Molecular Dynamic and Free Energy Studies of Primary Resistance Mutations
in {HIV-1} Protease-Ritonavir Complexes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2085--2092},
year = {2006},
url = {https://doi.org/10.1021/ci060090c},
doi = {10.1021/CI060090C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AruksakunwongWHS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AuerB06,
author = {Jens Auer and
J{\"{u}}rgen Bajorath},
title = {Emerging Chemical Patterns: {A} New Methodology for Molecular Classification
and Compound Selection},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2502--2514},
year = {2006},
url = {https://doi.org/10.1021/ci600301t},
doi = {10.1021/CI600301T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AuerB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaberSGF06,
author = {J. Christian Baber and
William A. Shirley and
Yinghong Gao and
Miklos Feher},
title = {The Use of Consensus Scoring in Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {277--288},
year = {2006},
url = {https://doi.org/10.1021/ci050296y},
doi = {10.1021/CI050296Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaberSGF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalabanS06,
author = {Alexandru T. Balaban and
Thomas G. Schmalz},
title = {Strain-Free Sextet-Resonant Benzenoids and Their Antisextet Dualists},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1563--1579},
year = {2006},
url = {https://doi.org/10.1021/ci060007l},
doi = {10.1021/CI060007L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BalabanS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarkerBCGKWG06,
author = {Edward J. Barker and
David Buttar and
David A. Cosgrove and
Eleanor J. Gardiner and
Paula Kitts and
Peter Willett and
Valerie J. Gillet},
title = {Scaffold Hopping Using Clique Detection Applied to Reduced Graphs},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {503--511},
year = {2006},
url = {https://doi.org/10.1021/ci050347r},
doi = {10.1021/CI050347R},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BarkerBCGKWG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasakNMHK06,
author = {Subhash C. Basak and
Ramanathan Natarajan and
Denise R. Mills and
Douglas M. Hawkins and
Jessica J. Kraker},
title = {Quantitative Structure-Activity Relationship Modeling of Juvenile
Hormone Mimetic Compounds for \emph{Culex }\emph{P}\emph{ipiens} Larvae,
with a Discussion of Descriptor-Thinning Methods},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {65--77},
year = {2006},
url = {https://doi.org/10.1021/ci050215y},
doi = {10.1021/CI050215Y},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasakNMHK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BatistaGB06,
author = {Jos{\'{e}} Batista and
Jeffrey W. Godden and
J{\"{u}}rgen Bajorath},
title = {Assessment of Molecular Similarity from the Analysis of Randomly Generated
Structural Fragment Populations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1937--1944},
year = {2006},
url = {https://doi.org/10.1021/ci0601261},
doi = {10.1021/CI0601261},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BatistaGB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BautistaMSAH06,
author = {Debra L. Bautista and
Deanna H. Morris and
Lauren Stein and
Wesley Asher and
Timothy Hammitt},
title = {A Two Model Receptor System of the Alpha\({}_{\mbox{1D}}\) Adrenergic
Receptor To Describe Interactions with Epinephrine and {BMY7378}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {334--344},
year = {2006},
url = {https://doi.org/10.1021/ci050116k},
doi = {10.1021/CI050116K},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BautistaMSAH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BazeleyPSPS06,
author = {Peter S. Bazeley and
Sridevi Prithivi and
Craig A. Struble and
Richard J. Povinelli and
Daniel S. Sem},
title = {Synergistic Use of Compound Properties and Docking Scores in Neural
Network Modeling of {CYP2D6} Binding: Predicting Affinity and Conformational
Sampling},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2698--2708},
year = {2006},
url = {https://doi.org/10.1021/ci600267k},
doi = {10.1021/CI600267K},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BazeleyPSPS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenderJGDND06,
author = {Andreas Bender and
Jeremy L. Jenkins and
Meir Glick and
Zhan Deng and
James H. Nettles and
John W. Davies},
title = {"Bayes Affinity Fingerprints" Improve Retrieval Rates in Virtual Screening
and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs
a Feasible Concept?},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2445--2456},
year = {2006},
url = {https://doi.org/10.1021/ci600197y},
doi = {10.1021/CI600197Y},
timestamp = {Fri, 17 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BenderJGDND06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenodDP06,
author = {Cindy Benod and
Marc{-}Andr{\'{e}} Delsuc and
Jean{-}Luc Pons},
title = {{CRAACK:} Consensus Program for {NMR} Amino Acid Type Assignment},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1517--1522},
year = {2006},
url = {https://doi.org/10.1021/ci050092h},
doi = {10.1021/CI050092H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BenodDP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BernazzaniDMMSST06,
author = {Luca Bernazzani and
Celia Duce and
Alessio Micheli and
Vincenzo Mollica and
Alessandro Sperduti and
Antonina Starita and
Maria Rosaria Tin{\'{e}}},
title = {Predicting Physical-Chemical Properties of Compounds from Molecular
Structures by Recursive Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2030--2042},
year = {2006},
url = {https://doi.org/10.1021/ci060104e},
doi = {10.1021/CI060104E},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BernazzaniDMMSST06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BetziSCGM06,
author = {St{\'{e}}phane Betzi and
Karsten Suhre and
Bernard Ch{\'{e}}trit and
Fran{\c{c}}oise Guerlesquin and
Xavier Morelli},
title = {GFscore: {A} General Nonlinear Consensus Scoring Function for High-Throughput
Docking},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1704--1712},
year = {2006},
url = {https://doi.org/10.1021/ci0600758},
doi = {10.1021/CI0600758},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BetziSCGM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BhavaniNTSC06,
author = {S. Bhavani and
Aparna Nagargadde and
Amit Thawani and
V. Sridhar and
N. Chandra},
title = {Substructure-Based Support Vector Machine Classifiers for Prediction
of Adverse Effects in Diverse Classes of Drugs},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2478--2486},
year = {2006},
url = {https://doi.org/10.1021/ci060128l},
doi = {10.1021/CI060128L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BhavaniNTSC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BirchallGHP06,
author = {Kristian Birchall and
Valerie J. Gillet and
Gavin Harper and
Stephen D. Pickett},
title = {Training Similarity Measures for Specific Activities: Application
to Reduced Graphs},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {577--586},
year = {2006},
url = {https://doi.org/10.1021/ci050465e},
doi = {10.1021/CI050465E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BirchallGHP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BiswasRS06,
author = {Dhrubajyoti Biswas and
Sujata Roy and
Srikanta Sen},
title = {A Simple Approach for Indexing the Oral Druglikeness of a Compound:
Discriminating Druglike Compounds from Nondruglike Ones},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1394--1401},
year = {2006},
url = {https://doi.org/10.1021/ci050459i},
doi = {10.1021/CI050459I},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BiswasRS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BockerST06,
author = {Alexander B{\"{o}}cker and
Gisbert Schneider and
Andreas Teckentrup},
title = {{NIPALSTREE:} {A} New Hierarchical Clustering Approach for Large Compound
Libraries and Its Application to Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2220--2229},
year = {2006},
url = {https://doi.org/10.1021/ci050541d},
doi = {10.1021/CI050541D},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BockerST06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BohlLWHR006,
author = {Martin Bohl and
Bj{\"{o}}rn Loeprecht and
Bernd Wendt and
Trevor W. Heritage and
Nicola J. Richmond and
Peter Willett},
title = {Unsupervised 3D Ring Template Searching as an Ideas Generator for
Scaffold Hopping: Use of the LAMDA, RigFit, and Field-Based Similarity
Search {(FBSS)} Methods},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1882--1890},
year = {2006},
url = {https://doi.org/10.1021/ci049657k},
doi = {10.1021/CI049657K},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BohlLWHR006.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonacheraPBFH06,
author = {Fanny Bonach{\'{e}}ra and
Benjamin Parent and
Fr{\'{e}}d{\'{e}}rique Barbosa and
Nicolas Froloff and
Dragos Horvath},
title = {Fuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy
Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2457--2477},
year = {2006},
url = {https://doi.org/10.1021/ci6002416},
doi = {10.1021/CI6002416},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BonacheraPBFH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BottegoniCR06,
author = {Giovanni Bottegoni and
Andrea Cavalli and
Maurizio Recanatini},
title = {A Comparative Study on the Application of Hierarchical-Agglomerative
Clustering Approaches to Organize Outputs of Reiterated Docking Runs},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {852--862},
year = {2006},
url = {https://doi.org/10.1021/ci050141q},
doi = {10.1021/CI050141Q},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BottegoniCR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BramleyCDGHHHMM06,
author = {Randall Bramley and
Kenneth Chiu and
Tharaka Devadithya and
Nisha Gupta and
Charles A. Hart and
John C. Huffman and
Kianosh Huffman and
Yu Ma and
Donald F. McMullen},
title = {Instrument Monitoring, Data Sharing, and Archiving Using Common Instrument
Middleware Architecture {(CIMA)}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1017--1025},
year = {2006},
url = {https://doi.org/10.1021/ci050368l},
doi = {10.1021/CI050368L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BramleyCDGHHHMM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownM06,
author = {Scott P. Brown and
Steven W. Muchmore},
title = {High-Throughput Calculation of Protein-Ligand Binding Affinities:
Modification and Adaptation of the {MM-PBSA} Protocol to Enterprise
Grid Computing},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {999--1005},
year = {2006},
url = {https://doi.org/10.1021/ci050488t},
doi = {10.1021/CI050488T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownMRF06,
author = {W. Michael Brown and
Shawn Martin and
Mark D. Rintoul and
Jean{-}Loup Faulon},
title = {Designing Novel Polymers with Targeted Properties Using the Signature
Molecular Descriptor},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {826--835},
year = {2006},
url = {https://doi.org/10.1021/ci0504521},
doi = {10.1021/CI0504521},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownMRF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BruggemannRV06,
author = {Rainer Br{\"{u}}ggemann and
Guillermo Restrepo and
Kristina Voigt},
title = {Structure-Fate Relationships of Organic Chemicals Derived from the
Software Packages {E4CHEM} and {WHASSE}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {894--902},
year = {2006},
url = {https://doi.org/10.1021/ci050424i},
doi = {10.1021/CI050424I},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BruggemannRV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BruneauM06,
author = {Pierre Bruneau and
Nathan R. McElroy},
title = {\emph{logD}\({}_{\mbox{7.4}}\) Modeling Using Bayesian Regularized
Neural Networks. Assessment and Correction of the Errors of Prediction},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1379--1387},
year = {2006},
url = {https://doi.org/10.1021/ci0504014},
doi = {10.1021/CI0504014},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BruneauM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaballeroFAF06,
author = {Julio Caballero and
Leyden Fern{\'{a}}ndez and
Jos{\'{e}} Ignacio Abreu and
Michael Fern{\'{a}}ndez},
title = {Amino Acid Sequence Autocorrelation Vectors and Ensembles of Bayesian-Regularized
Genetic Neural Networks for Prediction of Conformational Stability
of Human Lysozyme Mutants},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1255--1268},
year = {2006},
url = {https://doi.org/10.1021/ci050507z},
doi = {10.1021/CI050507Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaballeroFAF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CannonBPM06,
author = {Edward O. Cannon and
Andreas Bender and
David S. Palmer and
John B. O. Mitchell},
title = {Chemoinformatics-Based Classification of Prohibited Substances Employed
for Doping in Sport},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2369--2380},
year = {2006},
url = {https://doi.org/10.1021/ci0601160},
doi = {10.1021/CI0601160},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CannonBPM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapelliFTP06,
author = {Anna Maria Capelli and
Aldo Feriani and
Giovanna Tedesco and
Alfonso Pozzan},
title = {Generation of a Focused Set of {GSK} Compounds Biased toward Ligand-Gated
Ion-Channel Ligands},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {659--664},
year = {2006},
url = {https://doi.org/10.1021/ci050353n},
doi = {10.1021/CI050353N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CapelliFTP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CasherR06,
author = {{\"{O}}mer Casher and
Henry S. Rzepa},
title = {SemanticEye: {A} Semantic Web Application to Rationalize and Enhance
Chemical Electronic Publishing},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2396--2411},
year = {2006},
url = {https://doi.org/10.1021/ci060139e},
doi = {10.1021/CI060139E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CasherR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CheeserightMRV06,
author = {Timothy J. Cheeseright and
Mark D. Mackey and
Sally Rose and
Andy Vinter},
title = {Molecular Field Extrema as Descriptors of Biological Activity: Definition
and Validation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {665--676},
year = {2006},
url = {https://doi.org/10.1021/ci050357s},
doi = {10.1021/CI050357S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CheeserightMRV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Chen06,
author = {William Lingran Chen},
title = {Chemoinformatics: Past, Present, and Future\({}^{\mbox{{\textdagger}}}\)},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2230--2255},
year = {2006},
url = {https://doi.org/10.1021/ci060016u},
doi = {10.1021/CI060016U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Chen06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenHPWWWL06,
author = {Beining Chen and
Robert F. Harrison and
Kitsuchart Pasupa and
Peter Willett and
David J. Wilton and
David J. Wood and
Xiao Qing Lewell},
title = {Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy
Training Data and the Optimization of Performance},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {478--486},
year = {2006},
url = {https://doi.org/10.1021/ci0505426},
doi = {10.1021/CI0505426},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenHPWWWL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenHV06,
author = {Qi Chen and
Richard E. Higgs and
Michal Vieth},
title = {Geometric Accuracy of Three-Dimensional Molecular Overlays},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1996--2002},
year = {2006},
url = {https://doi.org/10.1021/ci060134h},
doi = {10.1021/CI060134H},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenHV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenL06,
author = {Jing Chen and
Luhua Lai},
title = {Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2684--2691},
year = {2006},
url = {https://doi.org/10.1021/ci600246s},
doi = {10.1021/CI600246S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLGLL06,
author = {Hongming Chen and
Paul D. Lyne and
Fabrizio Giordanetto and
Timothy Lovell and
Jin Li},
title = {On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment
Factors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {401--415},
year = {2006},
url = {https://doi.org/10.1021/ci0503255},
doi = {10.1021/CI0503255},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLGLL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cherkasov06,
author = {Artem Cherkasov},
title = {Can 'Bacterial-Metabolite-Likeness' Model Improve Odds of 'in Silico'
Antibiotic Discovery?},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1214--1222},
year = {2006},
url = {https://doi.org/10.1021/ci050480j},
doi = {10.1021/CI050480J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Cherkasov06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoS06,
author = {Sung Jin Cho and
Yaxiong Sun},
title = {{FLAME:} {A} Program to Flexibly Align Molecules},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {298--306},
year = {2006},
url = {https://doi.org/10.1021/ci0503107},
doi = {10.1021/CI0503107},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChoS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Choi06,
author = {Vicky Choi},
title = {On Updating Torsion Angles of Molecular Conformations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {438--444},
year = {2006},
url = {https://doi.org/10.1021/ci050253h},
doi = {10.1021/CI050253H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Choi06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClarkGSW06,
author = {Matthew Clark and
Frank Guarnieri and
Igor Shkurko and
Jeffrey S. Wiseman},
title = {Grand Canonical Monte Carlo Simulation of Ligand-Protein Binding},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {231--242},
year = {2006},
url = {https://doi.org/10.1021/ci050268f},
doi = {10.1021/CI050268F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClarkGSW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClarkLS06,
author = {Alex M. Clark and
Paul Labute and
Martin Santavy},
title = {2D Structure Depiction},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1107--1123},
year = {2006},
url = {https://doi.org/10.1021/ci050550m},
doi = {10.1021/CI050550M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClarkLS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColemanSC06,
author = {Ryan G. Coleman and
Anna C. Salzberg and
Alan C. Cheng},
title = {Structure-Based Identification of Small Molecule Binding Sites Using
a Free Energy Model},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2631--2637},
year = {2006},
url = {https://doi.org/10.1021/ci600229z},
doi = {10.1021/CI600229Z},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ColemanSC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColesFHLMCRGMMSLHDD06,
author = {Simon J. Coles and
Jeremy G. Frey and
Michael B. Hursthouse and
Mark E. Light and
Andrew J. Milsted and
Leslie Carr and
David De Roure and
Christopher Gutteridge and
Hugo R. Mills and
Ken Meacham and
Mike Surridge and
Elizabeth Josephine Lyon and
Rachel Heery and
Monica Duke and
Michael Day},
title = {An E-Science Environment for Service Crystallography-from Submission
to Dissemination},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1006--1016},
year = {2006},
url = {https://doi.org/10.1021/ci050362w},
doi = {10.1021/CI050362W},
timestamp = {Thu, 27 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ColesFHLMCRGMMSLHDD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ContrerasAGR06,
author = {M. Leonor Contreras and
Jos{\'{e}} Alvarez and
D. Guajardo and
Roberto Rozas},
title = {Algorithm for Exhaustive and Nonredundant Organic Stereoisomer Generation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2288--2298},
year = {2006},
url = {https://doi.org/10.1021/ci6002762},
doi = {10.1021/CI6002762},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ContrerasAGR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuadradoRG06,
author = {Manuel Urbano{-}Cuadrado and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {A Steroids {QSAR} Approach Based on Approximate Similarity Measurements},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1678--1686},
year = {2006},
url = {https://doi.org/10.1021/ci0600511},
doi = {10.1021/CI0600511},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CuadradoRG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cucarull-GonzalezLL06,
author = {Joan R. Cucarull{-}Gonz{\'{a}}lez and
Christian Laggner and
Thierry Langer},
title = {Influence of the Conditions in Pharmacophore Generation, Scoring,
and 3D Database Search for Chemical Feature-Based Pharmacophore Models:
One Application Study of ET\({}_{\mbox{A}}\)- and ET\({}_{\mbox{B}}\)-Selective
Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1439--1455},
year = {2006},
url = {https://doi.org/10.1021/ci060006t},
doi = {10.1021/CI060006T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Cucarull-GonzalezLL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DavisH06,
author = {W. Bradford Davis and
Ray Hefferlin},
title = {An Atlas of Forecasted Molecular Data. 2. Vibration Frequencies of
Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules
in the Ground State},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {820--825},
year = {2006},
url = {https://doi.org/10.1021/ci050439g},
doi = {10.1021/CI050439G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DavisH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeconinckZCH06,
author = {Eric Deconinck and
Menghui H. Zhang and
Danny Coomans and
Yvan Vander Heyden},
title = {Classification Tree Models for the Prediction of Blood-Brain Barrier
Passage of Drugs},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1410--1419},
year = {2006},
url = {https://doi.org/10.1021/ci050518s},
doi = {10.1021/CI050518S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeconinckZCH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DervaricsOM06,
author = {M{\'{a}}t{\'{e}} Dervarics and
Ferenc {\"{O}}tv{\"{o}}s and
Tam{\'{a}}s A. Martinek},
title = {Development of a Chirality-Sensitive Flexibility Descriptor for 3+3D-QSAR},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1431--1438},
year = {2006},
url = {https://doi.org/10.1021/ci0505574},
doi = {10.1021/CI0505574},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DervaricsOM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Dias06,
author = {Jerry Ray Dias},
title = {What Do We Know about C\({}_{\mbox{28}}\)H\({}_{\mbox{14}}\) and C\({}_{\mbox{30}}\)H\({}_{\mbox{14}}\)
Benzenoid Hydrocarbons and Their Evolution to Related Polymer Strips?},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {788--800},
year = {2006},
url = {https://doi.org/10.1021/ci050298i},
doi = {10.1021/CI050298I},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Dias06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiasMMS06,
author = {Mafalda M. Dias and
Ruchi R. Mittal and
Ross A. McKinnon and
Michael J. Sorich},
title = {Systematic Statistical Comparison of Comparative Molecular Similarity
Indices Analysis Molecular Fields for Computer-Aided Lead Optimization},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2015--2021},
year = {2006},
url = {https://doi.org/10.1021/ci600214b},
doi = {10.1021/CI600214B},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiasMMS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DixitPB06,
author = {Surjit B. Dixit and
Sergei Y. Ponomarev and
David L. Beveridge},
title = {Root Mean Square Deviation Probability Analysis of Molecular Dynamics
Trajectories on {DNA}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1084--1093},
year = {2006},
url = {https://doi.org/10.1021/ci0504925},
doi = {10.1021/CI0504925},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DixitPB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DoddareddyCKKP06,
author = {Munikumar Reddy Doddareddy and
Yong Seo Cho and
Hun Yeong Koh and
Dong Hyun Kim and
Ae Nim Pae},
title = {In Silico Renal Clearance Model Using Classical Volsurf Approach},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1312--1320},
year = {2006},
url = {https://doi.org/10.1021/ci0503309},
doi = {10.1021/CI0503309},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DoddareddyCKKP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DoweykoJ06,
author = {Arthur M. Doweyko and
Stephen R. Johnson},
title = {A Novel Method to Simulate the Hydrophobic Effect and Its Application
to the Ranking of Host/Guest Complexes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2563--2573},
year = {2006},
url = {https://doi.org/10.1021/ci600188h},
doi = {10.1021/CI600188H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DoweykoJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurantLN06,
author = {Joseph L. Durant and
Burton A. Leland and
James G. Nourse},
title = {{VET:} {A} Tool for Reaction Plausibility Checking},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {762--766},
year = {2006},
url = {https://doi.org/10.1021/ci050390e},
doi = {10.1021/CI050390E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurantLN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuttaGJC06,
author = {Debojyoti Dutta and
Rajarshi Guha and
Peter C. Jurs and
Ting Chen},
title = {Scalable Partitioning and Exploration of Chemical Spaces Using Geometric
Hashing},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {321--333},
year = {2006},
url = {https://doi.org/10.1021/ci050403o},
doi = {10.1021/CI050403O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuttaGJC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuttaSATKKJ06,
author = {Samrat Dutta and
Poonam Singhal and
Praveen Agrawal and
Raju Tomer and
Kritee and
Ekta Khurana and
Bhyravabhotla Jayaram},
title = {A Physicochemical Model for Analyzing {DNA} Sequences},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {78--85},
year = {2006},
url = {https://doi.org/10.1021/ci050119x},
doi = {10.1021/CI050119X},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuttaSATKKJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EckertB06,
author = {Hanna Eckert and
J{\"{u}}rgen Bajorath},
title = {Design and Evaluation of a Novel Class-Directed 2D Fingerprint to
Search for Structurally Diverse Active Compounds},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2515--2526},
year = {2006},
url = {https://doi.org/10.1021/ci600303b},
doi = {10.1021/CI600303B},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EckertB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EckertVB06,
author = {Hanna Eckert and
Ingo Vogt and
J{\"{u}}rgen Bajorath},
title = {Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based
Virtual Screening: Design of DynaMAD and Comparison with {MAD} and
{DMC}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1623--1634},
year = {2006},
url = {https://doi.org/10.1021/ci060083o},
doi = {10.1021/CI060083O},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EckertVB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ElyashbergBWMM06,
author = {Mikhail E. Elyashberg and
Kirill A. Blinov and
Antony J. Williams and
Sergey G. Molodtsov and
Gary E. Martin},
title = {Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation
Obsolete?},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1643--1656},
year = {2006},
url = {https://doi.org/10.1021/ci050469j},
doi = {10.1021/CI050469J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ElyashbergBWMM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Engel06,
author = {Thomas Engel},
title = {Johann Gasteiger - Germany's Pioneer in Chemoinformatics},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2191--2192},
year = {2006},
url = {https://doi.org/10.1021/ci600240w},
doi = {10.1021/CI600240W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Engel06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Engel06a,
author = {Thomas Engel},
title = {Basic Overview of Chemoinformatics},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2267--2277},
year = {2006},
url = {https://doi.org/10.1021/ci600234z},
doi = {10.1021/CI600234Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Engel06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EngelsGJVLA06,
author = {Michael F. M. Engels and
Alan C. Gibbs and
Edward P. Jaeger and
Danny Verbinnen and
Victor S. Lobanov and
Dimitris K. Agrafiotis},
title = {A Cluster-Based Strategy for Assessing the Overlap between Large Chemical
Libraries and Its Application to a Recent Acquisition},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2651--2660},
year = {2006},
url = {https://doi.org/10.1021/ci600219n},
doi = {10.1021/CI600219N},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EngelsGJVLA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ErcanliB06,
author = {Tulay Ercanli and
Donald B. Boyd},
title = {Exploration of the Conformational Space of a Polymeric Material that
Inhibits Human Immunodeficiency Virus},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1321--1333},
year = {2006},
url = {https://doi.org/10.1021/ci050339a},
doi = {10.1021/CI050339A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ErcanliB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ErhanLYB06,
author = {Dumitru Erhan and
Pierre{-}Jean L'Heureux and
Shi Yi Yue and
Yoshua Bengio},
title = {Collaborative Filtering on a Family of Biological Targets},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {626--635},
year = {2006},
url = {https://doi.org/10.1021/ci050367t},
doi = {10.1021/CI050367T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ErhanLYB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstradaUPSM06,
author = {Ernesto Estrada and
Eugenio Uriarte and
Enrique Molina P{\'{e}}rez and
Yamil Sim{\'{o}}n{-}Manso and
George W. A. Milne},
title = {An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2709--2724},
year = {2006},
url = {https://doi.org/10.1021/ci600274f},
doi = {10.1021/CI600274F},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EstradaUPSM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EwingBF06,
author = {Todd Ewing and
J. Christian Baber and
Miklos Feher},
title = {Novel 2D Fingerprints for Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2423--2431},
year = {2006},
url = {https://doi.org/10.1021/ci060155b},
doi = {10.1021/CI060155B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EwingBF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FanoRC06,
author = {Alessandra Fano and
David W. Ritchie and
Antonio Carrieri},
title = {Modeling the Structural Basis of Human {CCR5} Chemokine Receptor Function:
From Homology Model Building and Molecular Dynamics Validation to
Agonist and Antagonist Docking},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1223--1235},
year = {2006},
url = {https://doi.org/10.1021/ci050490k},
doi = {10.1021/CI050490K},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FanoRC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FechnerS06,
author = {Uli Fechner and
Gisbert Schneider},
title = {Flux {(1):} {A} Virtual Synthesis Scheme for Fragment-Based de Novo
Design},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {699--707},
year = {2006},
url = {https://doi.org/10.1021/ci0503560},
doi = {10.1021/CI0503560},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FechnerS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengSY06,
author = {Jun Feng and
Ashish P. Sanil and
S. Stanley Young},
title = {PharmID: Pharmacophore Identification Using Gibbs Sampling},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1352--1359},
year = {2006},
url = {https://doi.org/10.1021/ci050427v},
doi = {10.1021/CI050427V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengSY06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerraraCVMMAAJ06,
author = {Philippe Ferrara and
Alessandro Curioni and
Eric Vangrevelinghe and
T. Meyer and
Tiziana Mordasini and
Wanda Andreoni and
Pierre Acklin and
Edgar Jacoby},
title = {New Scoring Functions for Virtual Screening from Molecular Dynamics
Simulations with a Quantum-Refined Force-Field {(QRFF-MD).} Application
to Cyclin-Dependent Kinase 2},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {254--263},
year = {2006},
url = {https://doi.org/10.1021/ci050289\%2B},
doi = {10.1021/CI050289\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FerraraCVMMAAJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerroGBJCR06,
author = {Noel Ferro and
Ana Gallegos and
Patrick Bultinck and
Hans{-}J{\"{o}}rg Jacobsen and
Ramon Carb{\'{o}}{-}Dorca and
Thomas Reinard},
title = {Coulomb and Overlap Self-Similarities: {A} Comparative Selectivity
Analysis of Structure-Function Relationships for Auxin-like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1751--1762},
year = {2006},
url = {https://doi.org/10.1021/ci050491c},
doi = {10.1021/CI050491C},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FerroGBJCR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeyHHO06,
author = {Natalie Fey and
Stephanie E. Harris and
Jeremy N. Harvey and
A. Guy Orpen},
title = {Adding Value to Crystallographically-Derived Knowledge Bases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {912--929},
year = {2006},
url = {https://doi.org/10.1021/ci0504768},
doi = {10.1021/CI0504768},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FeyHHO06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Firth-ClarkTAWJD06,
author = {Stuart Firth{-}Clark and
Nikolay P. Todorov and
Ian L. Alberts and
Anthony Williams and
Timothy James and
Philip M. Dean},
title = {Exhaustive de novo Design of Low-Molecular-Weight Fragments Against
the ATP-Binding Site of DNA-Gyrase},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1168--1173},
year = {2006},
url = {https://doi.org/10.1021/ci050338i},
doi = {10.1021/CI050338I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Firth-ClarkTAWJD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Firth-ClarkWWH06,
author = {Stuart Firth{-}Clark and
Henri{\"{e}}tte M. G. Willems and
Anthony Williams and
William Harris},
title = {Generation and Selection of Novel Estrogen Receptor Ligands Using
the \emph{De Novo} Structure-Based Design Tool, SkelGen},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {642--647},
year = {2006},
url = {https://doi.org/10.1021/ci0502956},
doi = {10.1021/CI0502956},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Firth-ClarkWWH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FitzgeraldSG06,
author = {Sara H. Fitzgerald and
Michal Sabat and
H. Mario Geysen},
title = {Diversity Space and Its Application to Library Selection and Design},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1588--1597},
year = {2006},
url = {https://doi.org/10.1021/ci060066z},
doi = {10.1021/CI060066Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FitzgeraldSG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrenkelCDMDMDWSKGMTHWSSJH06,
author = {Michael Frenkel and
Robert D. Chirico and
Vladimir V. Diky and
Chris Muzny and
Qian Dong and
Kenneth N. Marsh and
John H. Dymond and
William A. Wakeham and
Stephen E. Stein and
Erich K{\"{o}}nigsberger and
Anthony R. H. Goodwin and
Joseph W. Magee and
Michiel Thijssen and
William M. Haynes and
Suphat Watanasiri and
Marco Satyro and
Martin Schmidt and
Andrew I. Johns and
Gary R. Hardin},
title = {New Global Communication Process in Thermodynamics: Impact on Quality
of Published Experimental Data},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2487--2493},
year = {2006},
url = {https://doi.org/10.1021/ci600208f},
doi = {10.1021/CI600208F},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FrenkelCDMDMDWSKGMTHWSSJH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FukunishiHN06,
author = {Yoshifumi Fukunishi and
Shinichi Hojo and
Haruki Nakamura},
title = {An Efficient in Silico Screening Method Based on the Protein-Compound
Affinity Matrix and Its Application to the Design of a Focused Library
for Cytochrome {P450} {(CYP)} Ligands},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2610--2622},
year = {2006},
url = {https://doi.org/10.1021/ci600334u},
doi = {10.1021/CI600334U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FukunishiHN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FukunishiKN06,
author = {Yoshifumi Fukunishi and
Satoru Kubota and
Haruki Nakamura},
title = {Noise Reduction Method for Molecular Interaction Energy: Application
to in Silico Drug Screening and in Silico Target Protein Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2071--2084},
year = {2006},
url = {https://doi.org/10.1021/ci060152z},
doi = {10.1021/CI060152Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FukunishiKN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GangulyBSEGG06,
author = {Milan Ganguly and
Nathan Brown and
Ansgar Schuffenhauer and
Peter Ertl and
Valerie J. Gillet and
Paulette A. Greenidge},
title = {Introducing the Consensus Modeling Concept in Genetic Algorithms:
Application to Interpretable Discriminant Analysis},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2110--2124},
year = {2006},
url = {https://doi.org/10.1021/ci050529l},
doi = {10.1021/CI050529L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GangulyBSEGG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GardinerHHW06,
author = {Eleanor J. Gardiner and
Linda Hirons and
Christopher A. Hunter and
Peter Willett},
title = {Genomic Data Analysis Using {DNA} Structure: An Analysis of Conserved
Nongenic Sequences and Ultraconserved Elements},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {753--761},
year = {2006},
url = {https://doi.org/10.1021/ci050384i},
doi = {10.1021/CI050384I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GardinerHHW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GargV06,
author = {Prabha Garg and
Jitender Verma},
title = {In Silico Prediction of Blood Brain Barrier Permeability: An Artificial
Neural Network Model},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {289--297},
year = {2006},
url = {https://doi.org/10.1021/ci050303i},
doi = {10.1021/CI050303I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GargV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GedeckRB06,
author = {Peter Gedeck and
Bernhard Rohde and
Christian Bartels},
title = {{QSAR} - How Good Is It in Practice? Comparison of Descriptor Sets
on an Unbiased Cross Section of Corporate Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1924--1936},
year = {2006},
url = {https://doi.org/10.1021/ci050413p},
doi = {10.1021/CI050413P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GedeckRB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GerebtzoffS06,
author = {Gr{\'{e}}gori Gerebtzoff and
Anna Seelig},
title = {In Silico Prediction of Blood-Brain Barrier Permeation Using the Calculated
Molecular Cross-Sectional Area as Main Parameter},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2638--2650},
year = {2006},
url = {https://doi.org/10.1021/ci0600814},
doi = {10.1021/CI0600814},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GerebtzoffS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gilis06,
author = {Dimitri Gilis},
title = {In Silico Analysis of the Thermodynamic Stability Changes of Psychrophilic
and Mesophilic alpha-Amylases upon Exhaustive Single-Site Mutations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1509--1516},
year = {2006},
url = {https://doi.org/10.1021/ci050473v},
doi = {10.1021/CI050473V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gilis06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GilisBBDR06,
author = {Dimitri Gilis and
Christophe Biot and
Eric Buisine and
Yves Dehouck and
Marianne Rooman},
title = {Development of Novel Statistical Potentials Describing Cation-pi Interactions
in Proteins and Comparison with Semiempirical and Quantum Chemistry
Approaches},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {884--893},
year = {2006},
url = {https://doi.org/10.1021/ci050395b},
doi = {10.1021/CI050395B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GilisBBDR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GironesP06,
author = {Xavier Giron{\'{e}}s and
Robert Ponec},
title = {Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling
Hammett Sigma Constants},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1388--1393},
year = {2006},
url = {https://doi.org/10.1021/ci050061m},
doi = {10.1021/CI050061M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GironesP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GivehchiBG06,
author = {Alireza Givehchi and
Andreas Bender and
Robert C. Glen},
title = {Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors,
and Multitarget Dependent Transformation of 2D Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1078--1083},
year = {2006},
url = {https://doi.org/10.1021/ci0500233},
doi = {10.1021/CI0500233},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GivehchiBG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GledhillKHREF06,
author = {Robert J. Gledhill and
Sarah Kent and
Brian Hudson and
W. Graham Richards and
Jonathan W. Essex and
Jeremy G. Frey},
title = {A Computer-Aided Drug Discovery System for Chemistry Teaching},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {960--970},
year = {2006},
url = {https://doi.org/10.1021/ci050383q},
doi = {10.1021/CI050383Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GledhillKHREF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GlickJNHD06,
author = {Meir Glick and
Jeremy L. Jenkins and
James H. Nettles and
Hamilton Hitchings and
John W. Davies},
title = {Enrichment of High-Throughput Screening Data with Increasing Levels
of Noise Using Support Vector Machines, Recursive Partitioning, and
Laplacian-Modified Naive Bayesian Classifiers},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {193--200},
year = {2006},
url = {https://doi.org/10.1021/ci050374h},
doi = {10.1021/CI050374H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GlickJNHD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoddenB06,
author = {Jeffrey W. Godden and
J{\"{u}}rgen Bajorath},
title = {A Distance Function for Retrieval of Active Molecules from Complex
Chemical Space Representations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1094--1097},
year = {2006},
url = {https://doi.org/10.1021/ci050510i},
doi = {10.1021/CI050510I},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoddenB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoldJ06,
author = {Nicola D. Gold and
Richard M. Jackson},
title = {A Searchable Database for Comparing Protein-Ligand Binding Sites for
the Analysis of Structure-Function Relationships},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {736--742},
year = {2006},
url = {https://doi.org/10.1021/ci050359c},
doi = {10.1021/CI050359C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GoldJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GollerHKC06,
author = {Andreas H. G{\"{o}}ller and
Matthias Hennemann and
J{\"{o}}rg Keldenich and
Timothy Clark},
title = {In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical
and {HQSAR-} and Topology-Based Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {648--658},
year = {2006},
url = {https://doi.org/10.1021/ci0503210},
doi = {10.1021/CI0503210},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GollerHKC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoodellSF06,
author = {John R. Goodell and
Bengt Svensson and
David M. Ferguson},
title = {Spectrophotometric Determination and Computational Evaluation of the
Rates of Hydrolysis of 9-Amino-Substituted Acridines},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {876--883},
year = {2006},
url = {https://doi.org/10.1021/ci050322s},
doi = {10.1021/CI050322S},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoodellSF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrantHPNS06,
author = {J. Andrew Grant and
James A. Haigh and
Barry T. Pickup and
Anthony Nicholls and
Roger A. Sayle},
title = {Lingos, Finite State Machines, and Fast Similarity Searching},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1912--1918},
year = {2006},
url = {https://doi.org/10.1021/ci6002152},
doi = {10.1021/CI6002152},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GrantHPNS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gregori-PuigjaneM06,
author = {Elisabet Gregori{-}Puigjan{\'{e}} and
Jordi Mestres},
title = {{SHED:} Shannon Entropy Descriptors from Topological Feature Distributions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1615--1622},
year = {2006},
url = {https://doi.org/10.1021/ci0600509},
doi = {10.1021/CI0600509},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gregori-PuigjaneM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GromihaST06,
author = {M. Michael Gromiha and
Samuel Selvaraj and
A. Mary Thangakani},
title = {A Statistical Method for Predicting Protein Unfolding Rates from Amino
Acid Sequence},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1503--1508},
year = {2006},
url = {https://doi.org/10.1021/ci050417u},
doi = {10.1021/CI050417U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GromihaST06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaDJC06,
author = {Rajarshi Guha and
Debojyoti Dutta and
Peter C. Jurs and
Ting Chen},
title = {\emph{R}-NN Curves: An Intuitive Approach to Outlier Detection Using
a Distance Based Method},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1713--1722},
year = {2006},
url = {https://doi.org/10.1021/ci060013h},
doi = {10.1021/CI060013H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaDJC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaDJC06a,
author = {Rajarshi Guha and
Debojyoti Dutta and
Peter C. Jurs and
Ting Chen},
title = {Local Lazy Regression: Making Use of the Neighborhood to Improve {QSAR}
Predictions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1836--1847},
year = {2006},
url = {https://doi.org/10.1021/ci060064e},
doi = {10.1021/CI060064E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaDJC06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaHHMRSWW06,
author = {Rajarshi Guha and
Michael T. Howard and
Geoffrey R. Hutchison and
Peter Murray{-}Rust and
Henry S. Rzepa and
Christoph Steinbeck and
J{\"{o}}rg K. Wegner and
Egon L. Willighagen},
title = {The Blue Obelisk-Interoperability in Chemical Informatics},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {991--998},
year = {2006},
url = {https://doi.org/10.1021/ci050400b},
doi = {10.1021/CI050400B},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaHHMRSWW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuptaP06,
author = {Manish K. Gupta and
Yenamandra S. Prabhakar},
title = {Topological Descriptors in Modeling the Antimalarial Activity of 4-(3',
5'-Disubstituted anilino)quinolines},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {93--102},
year = {2006},
url = {https://doi.org/10.1021/ci0501140},
doi = {10.1021/CI0501140},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuptaP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanLLZCXC06,
author = {Lianyi Han and
Honghuang Lin and
Ze{-}Rong Li and
C. J. Zheng and
Zhi Wei Cao and
B. Xie and
Yuzong Chen},
title = {{PEARLS:} Program for Energetic Analysis of Receptor-Ligand System},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {445--450},
year = {2006},
url = {https://doi.org/10.1021/ci0502146},
doi = {10.1021/CI0502146},
timestamp = {Wed, 24 Jul 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HanLLZCXC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HansenKJBJ06,
author = {Niclas Tue Hansen and
Irene Kouskoumvekaki and
Flemming Steen J{\o}rgensen and
S{\o}ren Brunak and
Svava {\'{O}}sk J{\'{o}}nsd{\'{o}}ttir},
title = {Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2601--2609},
year = {2006},
url = {https://doi.org/10.1021/ci600292q},
doi = {10.1021/CI600292Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HansenKJBJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarveySC06,
author = {Matt J. Harvey and
Daniel J. Scott and
Peter V. Coveney},
title = {An Integrated Instrument Control and Informatics System for Combinatorial
Materials Research},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1026--1033},
year = {2006},
url = {https://doi.org/10.1021/ci050399g},
doi = {10.1021/CI050399G},
timestamp = {Sun, 01 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HarveySC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HattotuwagamaTGTHDF06,
author = {Channa K. Hattotuwagama and
Christopher P. Toseland and
Pingping Guan and
Debra J. Taylor and
Shelley L. Hemsley and
Irini A. Doytchinova and
Darren R. Flower},
title = {Toward Prediction of Class {II} Mouse Major Histocompatibility Complex
Peptide Binding Affinity: in Silico Bioinformatic Evaluation Using
Partial Least Squares, a Robust Multivariate Statistical Technique},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1491--1502},
year = {2006},
url = {https://doi.org/10.1021/ci050380d},
doi = {10.1021/CI050380D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HattotuwagamaTGTHDF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HawkinsBKGW06,
author = {Douglas M. Hawkins and
Subhash C. Basak and
Jessica J. Kraker and
Kevin T. Geiss and
Frank A. Witzmann},
title = {Combining Chemodescriptors and Biodescriptors in Quantitative Structure-Activity
Relationship Modeling},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {9--16},
year = {2006},
url = {https://doi.org/10.1021/ci050252p},
doi = {10.1021/CI050252P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HawkinsBKGW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HertWWAAJS06,
author = {J{\'{e}}r{\^{o}}me Hert and
Peter Willett and
David J. Wilton and
Pierre Acklin and
Kamal Azzaoui and
Edgar Jacoby and
Ansgar Schuffenhauer},
title = {New Methods for Ligand-Based Virtual Screening: Use of Data Fusion
and Machine Learning to Enhance the Effectiveness of Similarity Searching},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {462--470},
year = {2006},
url = {https://doi.org/10.1021/ci050348j},
doi = {10.1021/CI050348J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HertWWAAJS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HironsGHW06,
author = {Linda Hirons and
Eleanor J. Gardiner and
Christopher A. Hunter and
Peter Willett},
title = {Structural {DNA} Profiles: Single Sequence Queries},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {743--752},
year = {2006},
url = {https://doi.org/10.1021/ci050385a},
doi = {10.1021/CI050385A},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HironsGHW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollidayMR06,
author = {Gemma L. Holliday and
Peter Murray{-}Rust and
Henry S. Rzepa},
title = {Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an {XML}
Vocabulary for Chemical Reactions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {145--157},
year = {2006},
url = {https://doi.org/10.1021/ci0502698},
doi = {10.1021/CI0502698},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HollidayMR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Horn06,
author = {Anselm H. C. Horn},
title = {A Guide to Biomolecular Simulations By Oren M. Becker and Martin Karplus.
Series: Focus on Structural Biology; Springer, Dordrecht, 2006. Vol
4, 220 pp. {ISBN} 1-4020-3586-1. Hardcover {U.S.} {\textdollar}89.95,
Euro74.95},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2761},
year = {2006},
url = {https://doi.org/10.1021/ci600264a},
doi = {10.1021/CI600264A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Horn06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangKIJ06,
author = {Niu Huang and
Chakrapani Kalyanaraman and
John J. Irwin and
Matthew P. Jacobson},
title = {Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known
Inhibitors in Large-Scale Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {243--253},
year = {2006},
url = {https://doi.org/10.1021/ci0502855},
doi = {10.1021/CI0502855},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangKIJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IzsakJCV06,
author = {Robert Izsak and
Bal{\'{a}}zs J{\'{o}}j{\'{a}}rt and
Imre G. Csizmadia and
B{\'{e}}la Viskolcz},
title = {Role of Aromacity, Ring Strain, and Stereochemistry of Selected Disulfides
and Their Congeners in the Oxidative Linkage of {DNA} Strands at the
Major Groove. {A} Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2527--2536},
year = {2006},
url = {https://doi.org/10.1021/ci060123o},
doi = {10.1021/CI060123O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IzsakJCV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JacobssonK06,
author = {Micael Jacobsson and
Anders Karl{\'{e}}n},
title = {Ligand Bias of Scoring Functions in Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1334--1343},
year = {2006},
url = {https://doi.org/10.1021/ci050407t},
doi = {10.1021/CI050407T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JacobssonK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jorgensen06,
author = {William L. Jorgensen},
title = {{QSAR/QSPR} and Proprietary Data},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {937},
year = {2006},
url = {https://doi.org/10.1021/ci0680079},
doi = {10.1021/CI0680079},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Jorgensen06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KairysFG06,
author = {Visvaldas Kairys and
Miguel X. Fernandes and
Michael K. Gilson},
title = {Screening Drug-Like Compounds by Docking to Homology Models: {A} Systematic
Study},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {365--379},
year = {2006},
url = {https://doi.org/10.1021/ci050238c},
doi = {10.1021/CI050238C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KairysFG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KamperARML06,
author = {Andreas K{\"{a}}mper and
Joannis Apostolakis and
Matthias Rarey and
Christel M. Marian and
Thomas Lengauer},
title = {Fully Automated Flexible Docking of Ligands into Flexible Synthetic
Receptors Using Forward and Inverse Docking Strategies},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {903--911},
year = {2006},
url = {https://doi.org/10.1021/ci050467z},
doi = {10.1021/CI050467Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KamperARML06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarakocSC06,
author = {Emre Karako{\c{c}} and
S{\"{u}}leyman Cenk Sahinalp and
Artem Cherkasov},
title = {Comparative {QSAR-} and Fragments Distribution Analysis of Drugs,
Druglikes, Metabolic Substances, and Antimicrobial Compounds},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2167--2182},
year = {2006},
url = {https://doi.org/10.1021/ci0601517},
doi = {10.1021/CI0601517},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KarakocSC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarelsonDKK06,
author = {Mati Karelson and
Dimitar A. Dobchev and
Oleksandr V. Kulshyn and
Alan R. Katritzky},
title = {Neural Networks Convergence Using Physicochemical Data},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1891--1897},
year = {2006},
url = {https://doi.org/10.1021/ci0600206},
doi = {10.1021/CI0600206},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KarelsonDKK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarthikeyanKPB06,
author = {Muthukumarasamy Karthikeyan and
Subramanian Krishnan and
Anil Kumar Pandey and
Andreas Bender},
title = {Harvesting Chemical Information from the Internet Using a Distributed
Approach: ChemXtreme},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {452--461},
year = {2006},
url = {https://doi.org/10.1021/ci050329\%2B},
doi = {10.1021/CI050329\%2B},
timestamp = {Thu, 16 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KarthikeyanKPB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarwathR06,
author = {Andreas Karwath and
Luc De Raedt},
title = {{SMIREP:} Predicting Chemical Activity from {SMILES}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2432--2444},
year = {2006},
url = {https://doi.org/10.1021/ci060159g},
doi = {10.1021/CI060159G},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KarwathR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaziusNKBI06,
author = {Jeroen Kazius and
Siegfried Nijssen and
Joost N. Kok and
Thomas B{\"{a}}ck and
Adriaan P. IJzerman},
title = {Substructure Mining Using Elaborate Chemical Representation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {597--605},
year = {2006},
url = {https://doi.org/10.1021/ci0503715},
doi = {10.1021/CI0503715},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KaziusNKBI06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KellenbergerMSBFR06,
author = {Esther Kellenberger and
Pascal Muller and
Claire Schalon and
Guillaume Bret and
Nicolas Foata and
Didier Rognan},
title = {sc-PDB: an Annotated Database of Druggable Binding Sites from the
Protein Data Bank},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {717--727},
year = {2006},
url = {https://doi.org/10.1021/ci050372x},
doi = {10.1021/CI050372X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KellenbergerMSBFR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KerzmannNK06,
author = {Andreas Kerzmann and
Dirk Neumann and
Oliver Kohlbacher},
title = {{SLICK} - Scoring and Energy Functions for Protein-Carbohydrate Interactions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1635--1642},
year = {2006},
url = {https://doi.org/10.1021/ci050422y},
doi = {10.1021/CI050422Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KerzmannNK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhanMACMWLD06,
author = {Akbar S. Khan and
Cesar V. Mujer and
Timothy G. Alefantis and
Joseph P. Connolly and
Ulrike Beate Mayr and
Petra Walcher and
Werner Lubitz and
Vito G. DelVecchio},
title = {Proteomics and Bioinformatics Strategies to Design Countermeasures
against Infectious Threat Agents},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {111--115},
year = {2006},
url = {https://doi.org/10.1021/ci0501138},
doi = {10.1021/CI0501138},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhanMACMWLD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kim06,
author = {Sangtae Kim},
title = {\emph{Cyberinfrastructure: Enabling the Chemical Sciences}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {938},
year = {2006},
url = {https://doi.org/10.1021/ci060100\%2B},
doi = {10.1021/CI060100\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Kim06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KirchmairWLL06,
author = {Johannes Kirchmair and
Gerhard Wolber and
Christian Laggner and
Thierry Langer},
title = {Comparative Performance Assessment of the Conformational Model Generators
Omega and Catalyst: {A} Large-Scale Survey on the Retrieval of Protein-Bound
Ligand Conformations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1848--1861},
year = {2006},
url = {https://doi.org/10.1021/ci060084g},
doi = {10.1021/CI060084G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KirchmairWLL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KleinB06,
author = {Douglas J. Klein and
Alexandru T. Balaban},
title = {The Eight Classes of Positive-Curvature Graphitic Nanocones},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {307--320},
year = {2006},
url = {https://doi.org/10.1021/ci0503356},
doi = {10.1021/CI0503356},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KleinB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlekotaBRS06,
author = {Justin Klekota and
Erik Brauner and
Frederick P. Roth and
Stuart L. Schreiber},
title = {Using High-Throughput Screening Data To Discriminate Compounds with
Single-Target Effects from Those with Side Effects},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1549--1562},
year = {2006},
url = {https://doi.org/10.1021/ci050495h},
doi = {10.1021/CI050495H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlekotaBRS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlonLD06,
author = {Anthony E. Klon and
Jeffrey F. Lowrie and
David J. Diller},
title = {Improved Na{\"{\i}}ve Bayesian Modeling of Numerical Data for
Absorption, Distribution, Metabolism and Excretion {(ADME)} Property
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1945--1956},
year = {2006},
url = {https://doi.org/10.1021/ci0601315},
doi = {10.1021/CI0601315},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlonLD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KogejEBM06,
author = {Thierry Kogej and
Ola Engkvist and
Niklas Blomberg and
Sorel Muresan},
title = {Multifingerprint Based Similarity Searches for Targeted Class Compound
Selection},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1201--1213},
year = {2006},
url = {https://doi.org/10.1021/ci0504723},
doi = {10.1021/CI0504723},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KogejEBM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorffH06,
author = {Modest von Korff and
Kurt Hilpert},
title = {Assessing the Predictive Power of Unsupervised Visualization Techniques
to Improve the Identification of GPCR-Focused Compound Libraries},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1580--1587},
year = {2006},
url = {https://doi.org/10.1021/ci060037o},
doi = {10.1021/CI060037O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorffH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorffS06,
author = {Modest von Korff and
Thomas Sander},
title = {Toxicity-Indicating Structural Patterns},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {536--544},
year = {2006},
url = {https://doi.org/10.1021/ci050358k},
doi = {10.1021/CI050358K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorffS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrierBR06,
author = {Mireille Krier and
Guillaume Bret and
Didier Rognan},
title = {Assessing the Scaffold Diversity of Screening Libraries},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {512--524},
year = {2006},
url = {https://doi.org/10.1021/ci050352v},
doi = {10.1021/CI050352V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrierBR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KuhneES06,
author = {Ralph K{\"{u}}hne and
Ralf{-}Uwe Ebert and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Model Selection Based on Structural Similarity-Method Description
and Application to Water Solubility Prediction},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {636--641},
year = {2006},
url = {https://doi.org/10.1021/ci0503762},
doi = {10.1021/CI0503762},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KuhneES06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaffortH06,
author = {Paul Laffort and
Pierre H{\'{e}}ricourt},
title = {Solvation Parameters. 2. {A} Simplified Molecular Topology to Generate
Easily Optimized Values},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1723--1734},
year = {2006},
url = {https://doi.org/10.1021/ci0600152},
doi = {10.1021/CI0600152},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LaffortH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LameijerKBI06,
author = {Eric{-}Wubbo Lameijer and
Joost N. Kok and
Thomas B{\"{a}}ck and
Adriaan P. IJzerman},
title = {The Molecule Evoluator. An Interactive Evolutionary Algorithm for
the Design of Drug-Like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {545--552},
year = {2006},
url = {https://doi.org/10.1021/ci050369d},
doi = {10.1021/CI050369D},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LameijerKBI06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LameijerKBI06a,
author = {Eric{-}Wubbo Lameijer and
Joost N. Kok and
Thomas B{\"{a}}ck and
Adriaan P. IJzerman},
title = {Mining a Chemical Database for Fragment Co-occurrence: Discovery of
"Chemical Clich{\'{e}}s"},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {553--562},
year = {2006},
url = {https://doi.org/10.1021/ci050370c},
doi = {10.1021/CI050370C},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LameijerKBI06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LehtovuoriN06,
author = {Pekka T. Lehtovuori and
Tommi H. Nyr{\"{o}}nen},
title = {{SOMA} - Workflow for Small Molecule Property Calculations on a Multiplatform
Computing Grid},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {620--625},
year = {2006},
url = {https://doi.org/10.1021/ci050388n},
doi = {10.1021/CI050388N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LehtovuoriN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeppKC06,
author = {Zsolt Lepp and
Takashi Kinoshita and
Hiroshi Chuman},
title = {Screening for New Antidepressant Leads of Multiple Activities by Support
Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {158--167},
year = {2006},
url = {https://doi.org/10.1021/ci050301y},
doi = {10.1021/CI050301Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeppKC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Li06,
author = {Yan Li},
title = {Bayesian Model Based Clustering Analysis: Application to a Molecular
Dynamics Trajectory of the {HIV-1} Integrase Catalytic Core},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1742--1750},
year = {2006},
url = {https://doi.org/10.1021/ci050463u},
doi = {10.1021/CI050463U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Li06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Li06a,
author = {Weizhong Li},
title = {A Fast Clustering Algorithm for Analyzing Highly Similar Compounds
of Very Large Libraries},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1919--1923},
year = {2006},
url = {https://doi.org/10.1021/ci0600859},
doi = {10.1021/CI0600859},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Li06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiangWGGLLYH06,
author = {Hong Liang and
Xing Wu and
Lynn J. Guziec and
Frank S. Guziec Jr. and
Kimberly K. Larson and
Jennifer Lang and
Jack C. Yalowich and
Brian B. Hasinoff},
title = {A Structure-Based 3D-QSAR Study of Anthrapyrazole Analogues of the
Anticancer Agents Losoxantrone and Piroxantrone},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1827--1835},
year = {2006},
url = {https://doi.org/10.1021/ci060056y},
doi = {10.1021/CI060056Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiangWGGLLYH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LillV06,
author = {Markus A. Lill and
Angelo Vedani},
title = {Combining 4D Pharmacophore Generation and Multidimensional {QSAR:}
Modeling Ligand Binding to the Bradykinin B\({}_{\mbox{2}}\) Receptor},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2135--2145},
year = {2006},
url = {https://doi.org/10.1021/ci6001944},
doi = {10.1021/CI6001944},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LillV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LimaGOXT06,
author = {Patricia de Cerqueira Lima and
Alexander Golbraikh and
Scott Oloff and
Yunde Xiao and
Alexander Tropsha},
title = {Combinatorial {QSAR} Modeling of P-Glycoprotein Substrates},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1245--1254},
year = {2006},
url = {https://doi.org/10.1021/ci0504317},
doi = {10.1021/CI0504317},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LimaGOXT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinCT06,
author = {Thy{-}Hou Lin and
Shih{-}Hau Chiu and
Keng{-}Chang Tsai},
title = {Supervised Feature Ranking Using a Genetic Algorithm Optimized Artificial
Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1604--1614},
year = {2006},
url = {https://doi.org/10.1021/ci0600354},
doi = {10.1021/CI0600354},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinCT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LindA06,
author = {Peter Lind and
Markus Alm},
title = {A Database-Centric Virtual Chemistry System},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1034--1039},
year = {2006},
url = {https://doi.org/10.1021/ci050360b},
doi = {10.1021/CI050360B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LindA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LindstromPABKL06,
author = {Anton Lindstr{\"{o}}m and
Fredrik Pettersson and
Fredrik Almqvist and
Anders Berglund and
Jan Kihlberg and
Anna Linusson},
title = {Hierarchical {PLS} Modeling for Predicting the Binding of a Comprehensive
Set of Structurally Diverse Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1154--1167},
year = {2006},
url = {https://doi.org/10.1021/ci050323k},
doi = {10.1021/CI050323K},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LindstromPABKL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LorenzoGMM06,
author = {Luis Lorenzo and
Mar{\'{\i}}a J. Gonz{\'{a}}lez{-}Moa and
Marcos Mandado and
Ricardo A. Mosquera},
title = {Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution
of an Amino Acid Significantly? {A} Quantitative Study Using the Quantum
Theory of Atoms in Molecules {(QTAIM)}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2056--2065},
year = {2006},
url = {https://doi.org/10.1021/ci600184t},
doi = {10.1021/CI600184T},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LorenzoGMM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LudwigS06,
author = {Kai Ludwig and
Bernd Speiser},
title = {EChem++ An Object-Oriented Problem Solving Environment for Electrochemistry,
2. The Kinetic Facilities of EccoA Compiler for (Electro-)Chemistry
[\emph{J. Chem. Inf. Comput. Sci 44}, 2051-2060 {(2004)]}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2762},
year = {2006},
url = {https://doi.org/10.1021/ci6003064},
doi = {10.1021/CI6003064},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LudwigS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaccariMSCBM06,
author = {Laura Maccari and
Matteo Magnani and
Giovannella Strappaghetti and
Federico Corelli and
Maurizio Botta and
Fabrizio Manetti},
title = {A Genetic-Function-Approximation-Based {QSAR} Model for the Affinity
of Arylpiperazines toward alpha\({}_{\mbox{1}}\) Adrenoceptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1466--1478},
year = {2006},
url = {https://doi.org/10.1021/ci060031z},
doi = {10.1021/CI060031Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaccariMSCBM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Maggiora06,
author = {Gerald M. Maggiora},
title = {On Outliers and Activity Cliffs-Why {QSAR} Often Disappoints},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1535},
year = {2006},
url = {https://doi.org/10.1021/ci060117s},
doi = {10.1021/CI060117S},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Maggiora06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaheRSV06,
author = {Pierre Mah{\'{e}} and
Liva Ralaivola and
V{\'{e}}ronique Stoven and
Jean{-}Philippe Vert},
title = {The Pharmacophore Kernel for Virtual Screening with Support Vector
Machines},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2003--2014},
year = {2006},
url = {https://doi.org/10.1021/ci060138m},
doi = {10.1021/CI060138M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaheRSV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManettiTACMREB06,
author = {Fabrizio Manetti and
Cristina Tintori and
Mercedes Armand{-}Ug{\'{o}}n and
Imma Clotet{-}Codina and
Silvio Massa and
Rino Ragno and
Jos{\'{e}} A. Est{\'{e}} and
Maurizio Botta},
title = {A Combination of Molecular Dynamics and Docking Calculations to Explore
the Binding Mode of ADS-J1, a Polyanionic Compound Endowed with Anti-HIV-1
Activity},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1344--1351},
year = {2006},
url = {https://doi.org/10.1021/ci050414h},
doi = {10.1021/CI050414H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManettiTACMREB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManiyarNWS06,
author = {Dharmesh M. Maniyar and
Ian T. Nabney and
Bruce S. Williams and
Andreas Sewing},
title = {Data Visualization during the Early Stages of Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1806--1818},
year = {2006},
url = {https://doi.org/10.1021/ci050471a},
doi = {10.1021/CI050471A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManiyarNWS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManssonWFO06,
author = {Ralph A. Mansson and
Alan H. Welsh and
Natalie Fey and
A. Guy Orpen},
title = {Statistical Modeling of a Ligand Knowledge Base},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2591--2600},
year = {2006},
url = {https://doi.org/10.1021/ci600212t},
doi = {10.1021/CI600212T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManssonWFO06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaoGBMMKWCSWF06,
author = {Boryeu Mao and
Rafael Gozalbes and
Fr{\'{e}}d{\'{e}}rique Barbosa and
Jacques Migeon and
Sandra Merrick and
Kelly Kamm and
Eric Wong and
Chester Costales and
Wei Shi and
Cheryl Wu and
Nicolas Froloff},
title = {{QSAR} Modeling of in Vitro Inhibition of Cytochrome {P450} 3A4},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2125--2134},
year = {2006},
url = {https://doi.org/10.1021/ci0600915},
doi = {10.1021/CI0600915},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaoGBMMKWCSWF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarkovicMB06,
author = {Zoran Markovic and
Svetlana Markovic and
Nebojsa Begovic},
title = {Influence of Alkali Metal Cations upon the Kolbe-Schmitt Reaction
Mechanism},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1957--1964},
year = {2006},
url = {https://doi.org/10.1021/ci0600556},
doi = {10.1021/CI0600556},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarkovicMB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinezBBC06,
author = {Joaquim Chaves Martinez and
Joan M. Barroso and
Patrick Bultinck and
Ramon Carb{\'{o}}{-}Dorca},
title = {Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity
Equalization Method {(EEM)}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1657--1665},
year = {2006},
url = {https://doi.org/10.1021/ci050505e},
doi = {10.1021/CI050505E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinezBBC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MasuiH06,
author = {Hideyuki Masui and
Huixiao Hong},
title = {Spec2D: {A} Structure Elucidation System Based on \({}^{\mbox{1}}\)H
{NMR} and {H-H} {COSY} Spectra in Organic Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {775--787},
year = {2006},
url = {https://doi.org/10.1021/ci0502810},
doi = {10.1021/CI0502810},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MasuiH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MatsubaraIA06,
author = {Toshiaki Matsubara and
Masashi Ishikura and
Misako Aida},
title = {A Quantum Chemical Study of the Catalysis for Cytidine Deaminase:
Contribution of the Extra Water Molecule},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1276--1285},
year = {2006},
url = {https://doi.org/10.1021/ci050479k},
doi = {10.1021/CI050479K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MatsubaraIA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MestresMGCB06,
author = {Jordi Mestres and
Lidia Mart{\'{\i}}n{-}Couce and
Elisabet Gregori{-}Puigjan{\'{e}} and
Montserrat Cases and
Scott Boyer},
title = {Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor
Profiling},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2725--2736},
year = {2006},
url = {https://doi.org/10.1021/ci600300k},
doi = {10.1021/CI600300K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MestresMGCB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MintzAA06,
author = {Christina Mintz and
William E. Acree Jr. and
Michael H. Abraham},
title = {Comments on "Solvation Parameters, 2. {A} Simplified Molecular Topology
To Generate Easily Optimized Values"},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1879--1881},
year = {2006},
url = {https://doi.org/10.1021/ci600254x},
doi = {10.1021/CI600254X},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MintzAA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ModarresiDM06,
author = {Hassan Modarresi and
John C. Dearden and
Hamid Modarress},
title = {{QSPR} Correlation of Melting Point for Drug Compounds Based on Different
Sources of Molecular Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {930--936},
year = {2006},
url = {https://doi.org/10.1021/ci050307n},
doi = {10.1021/CI050307N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ModarresiDM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MpamhangaCMW06,
author = {Chidochangu P. Mpamhanga and
Beining Chen and
Iain M. McLay and
Peter Willett},
title = {Knowledge-Based Interaction Fingerprint Scoring: {A} Simple Method
for Improving the Effectiveness of Fast Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {686--698},
year = {2006},
url = {https://doi.org/10.1021/ci050420d},
doi = {10.1021/CI050420D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MpamhangaCMW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NeumannKML06,
author = {Dirk Neumann and
Oliver Kohlbacher and
Christian Merkwirth and
Thomas Lengauer},
title = {A Fully Computational Model for Predicting Percutaneous Drug Absorption},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {424--429},
year = {2006},
url = {https://doi.org/10.1021/ci050332t},
doi = {10.1021/CI050332T},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NeumannKML06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NicolottiC06,
author = {Orazio Nicolotti and
Angelo Carotti},
title = {{QSAR} and {QSPR} Studies of a Highly Structured Physicochemical Domain},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {264--276},
year = {2006},
url = {https://doi.org/10.1021/ci050293l},
doi = {10.1021/CI050293L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NicolottiC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NidhiGDJ06,
author = {Nidhi and
Meir Glick and
John W. Davies and
Jeremy L. Jenkins},
title = {Prediction of Biological Targets for Compounds Using Multiple-Category
Bayesian Models Trained on Chemogenomics Databases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1124--1133},
year = {2006},
url = {https://doi.org/10.1021/ci060003g},
doi = {10.1021/CI060003G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NidhiGDJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NigschBBTNM06,
author = {Florian Nigsch and
Andreas Bender and
Bernd van Buuren and
Jos Tissen and
Eduard Nigsch and
John B. O. Mitchell},
title = {Melting Point Prediction Employing \emph{k}-Nearest Neighbor Algorithms
and Genetic Parameter Optimization},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2412--2422},
year = {2006},
url = {https://doi.org/10.1021/ci060149f},
doi = {10.1021/CI060149F},
timestamp = {Thu, 02 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NigschBBTNM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NikolovGSPM06,
author = {Nikolai Nikolov and
Vanjo Grancharov and
Galya Stoyanova and
Todor Pavlov and
Ovanes Mekenyan},
title = {Representation of Chemical Information in {OASIS} Centralized 3D Database
for Existing Chemicals},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2537--2551},
year = {2006},
url = {https://doi.org/10.1021/ci060142y},
doi = {10.1021/CI060142Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NikolovGSPM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NilakantanNGWHM06,
author = {Ramaswamy Nilakantan and
David S. Nunn and
Lynne Greenblatt and
Gary Walker and
Kevin S. Haraki and
Dominick Mobilio},
title = {A Family of Ring System-Based Structural Fragments for Use in Structure-Activity
Studies: Database Mining and Recursive Partitioning},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1069--1077},
year = {2006},
url = {https://doi.org/10.1021/ci050521b},
doi = {10.1021/CI050521B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NilakantanNGWHM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Niwa06,
author = {Tomoko Niwa},
title = {Elucidation of Characteristic Structural Features of Ligand Binding
Sites of Protein Kinases: {A} Neural Network Approach},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2158--2166},
year = {2006},
url = {https://doi.org/10.1021/ci050528t},
doi = {10.1021/CI050528T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Niwa06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OdaTTYH06,
author = {Akifumi Oda and
Keiichi Tsuchida and
Tadakazu Takakura and
Noriyuki Yamaotsu and
Shuichi Hirono},
title = {Comparison of Consensus Scoring Strategies for Evaluating Computational
Models of Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {380--391},
year = {2006},
url = {https://doi.org/10.1021/ci050283k},
doi = {10.1021/CI050283K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OdaTTYH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OellienCBIS06,
author = {Frank Oellien and
J{\"{o}}rg Cramer and
Carsten Beyer and
Wolf{-}Dietrich Ihlenfeldt and
Paul M. Selzer},
title = {The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2342--2354},
year = {2006},
url = {https://doi.org/10.1021/ci060109b},
doi = {10.1021/CI060109B},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OellienCBIS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OloffZSBT06,
author = {Scott Oloff and
Shuxing Zhang and
Nagamani Sukumar and
Curt M. Breneman and
Alexander Tropsha},
title = {Chemometric Analysis of Ligand Receptor Complementarity: Identifying
Complementary Ligands Based on Receptor Information (CoLiBRI)},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {844--851},
year = {2006},
url = {https://doi.org/10.1021/ci050065r},
doi = {10.1021/CI050065R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OloffZSBT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OtakiMINY06,
author = {Joji M. Otaki and
Akihito Mori and
Yoshimasa Itoh and
Takashi Nakayama and
Haruhiko Yamamoto},
title = {Alignment-Free Classification of G-Protein-Coupled Receptors Using
Self-Organizing Maps},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1479--1490},
year = {2006},
url = {https://doi.org/10.1021/ci050382y},
doi = {10.1021/CI050382Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OtakiMINY06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PalmerDHD06,
author = {Brian Palmer and
Joseph F. Danzer and
Kevin Hambly and
Derek A. Debe},
title = {StructSorter: {A} Method for Continuously Updating a Comprehensive
Protein Structure Alignment Database},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1871--1876},
year = {2006},
url = {https://doi.org/10.1021/ci0601012},
doi = {10.1021/CI0601012},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PalmerDHD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PandeyG06,
author = {Om Prakash Pandey and
Indira Ghosh},
title = {Developing an Antituberculosis Compounds Database and Data Mining
in the Search of a Motif Responsible for the Activity of a Diverse
Class of Antituberculosis Agents},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {17--23},
year = {2006},
url = {https://doi.org/10.1021/ci050115s},
doi = {10.1021/CI050115S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PandeyG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PandeyS06,
author = {Gyanendra Pandey and
Anil K. Saxena},
title = {3D {QSAR} Studies on Protein Tyrosine Phosphatase 1B Inhibitors: Comparison
of the Quality and Predictivity among 3D {QSAR} Models Obtained from
Different Conformer-Based Alignments},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2579--2590},
year = {2006},
url = {https://doi.org/10.1021/ci600224n},
doi = {10.1021/CI600224N},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PandeyS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanditSS06,
author = {Deepangi Pandit and
Sung{-}Sau So and
Hongmao Sun},
title = {Enhancing Specificity and Sensitivity of Pharmacophore-Based Virtual
Screening by Incorporating Chemical and Shape Features-A Case Study
of {HIV} Protease Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1236--1244},
year = {2006},
url = {https://doi.org/10.1021/ci050511a},
doi = {10.1021/CI050511A},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PanditSS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PappGGDUD06,
author = {{\'{A}}kos Papp and
Anna Guly{\'{a}}s{-}Forr{\'{o}} and
Zsolt Guly{\'{a}}s and
Gy{\"{o}}rgy Dorm{\'{a}}n and
L{\'{a}}szl{\'{o}} {\"{U}}rge and
Ferenc Darvas},
title = {Explicit Diversity Index {(EDI):} {A} Novel Measure for Assessing
the Diversity of Compound Databases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1898--1904},
year = {2006},
url = {https://doi.org/10.1021/ci060074f},
doi = {10.1021/CI060074F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PappGGDUD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParthasarathiDSBODEMKS06,
author = {Laavanya Parthasarathi and
Marc Devocelle and
Chresten R. S{\o}ndergaard and
Ivan Baran and
Colm O'Dushlaine and
Norman E. Davey and
Richard J. Edwards and
Niamh Moran and
Dermot Kenny and
Denis C. Shields},
title = {Absolute Net Charge and the Biological Activity of Oligopeptides},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2183--2190},
year = {2006},
url = {https://doi.org/10.1021/ci0600760},
doi = {10.1021/CI0600760},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ParthasarathiDSBODEMKS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PearceSGDS06,
author = {Bradley C. Pearce and
Michael J. Sofia and
Andrew C. Good and
Dieter M. Drexler and
David A. Stock},
title = {An Empirical Process for the Design of High-Throughput Screening Deck
Filters},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1060--1068},
year = {2006},
url = {https://doi.org/10.1021/ci050504m},
doi = {10.1021/CI050504M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PearceSGDS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PetersonSK06,
author = {Shane D. Peterson and
Wesley Schaal and
Anders Karl{\'{e}}n},
title = {Improved CoMFA Modeling by Optimization of Settings},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {355--364},
year = {2006},
url = {https://doi.org/10.1021/ci049612j},
doi = {10.1021/CI049612J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PetersonSK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PintoreWSCAC06,
author = {Marco Pintore and
Christophe Wechman and
Gilles Sicard and
Maurice Chastrette and
Nicolas Amaury and
Jacques R. Chr{\'{e}}tien},
title = {Comparing the Information Content of Two Large Olfactory Databases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {32--38},
year = {2006},
url = {https://doi.org/10.1021/ci0502505},
doi = {10.1021/CI0502505},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PintoreWSCAC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PirokMVSVDC06,
author = {Gy{\"{o}}rgy Pirok and
N{\'{o}}ra M{\'{a}}t{\'{e}} and
Jeno Varga and
J{\'{o}}zsef Szegezdi and
Mikl{\'{o}}s Vargyas and
Szil{\'{a}}rd D{\'{o}}r{\'{a}}nt and
Ferenc Csizmadia},
title = {Making "Real" Molecules in Virtual Space},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {563--568},
year = {2006},
url = {https://doi.org/10.1021/ci050373p},
doi = {10.1021/CI050373P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PirokMVSVDC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PlewczynskiSK06,
author = {Dariusz Plewczynski and
St{\'{e}}phane A. H. Spieser and
Uwe Koch},
title = {Assessing Different Classification Methods for Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1098--1106},
year = {2006},
url = {https://doi.org/10.1021/ci050519k},
doi = {10.1021/CI050519K},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PlewczynskiSK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolanskiBGM06,
author = {Jaroslaw Polanski and
Andrzej Bak and
Rafal Gieleciak and
Tomasz Magdziarz},
title = {Modeling Robust {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2310--2318},
year = {2006},
url = {https://doi.org/10.1021/ci050314b},
doi = {10.1021/CI050314B},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PolanskiBGM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolgarK06,
author = {T{\'{\i}}mea Polg{\'{a}}r and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Ensemble Docking into Flexible Active Sites. Critical Evaluation of
FlexE against {JNK-3} and beta-Secretase},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1795--1805},
year = {2006},
url = {https://doi.org/10.1021/ci050412x},
doi = {10.1021/CI050412X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PolgarK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PompeR06,
author = {Matevz Pompe and
Milan Randic},
title = {"Anticonnectivity": {A} Challenge for Structure-Property-Activity
Studies},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {2--8},
year = {2006},
url = {https://doi.org/10.1021/ci050125t},
doi = {10.1021/CI050125T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PompeR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrabhakarB06,
author = {Yenamandra S. Prabhakar and
Krishnan Balasubramanian},
title = {A Simple Algorithm for Unique Representation of Chemical Structures-Cyclic/Acyclic
Functionalized Achiral Molecules},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {52--56},
year = {2006},
url = {https://doi.org/10.1021/ci050096m},
doi = {10.1021/CI050096M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PrabhakarB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrabhakarGRV06,
author = {Yenamandra S. Prabhakar and
Manish K. Gupta and
Nobendu Roy and
Yenamandra Venkateswarlu},
title = {A High Dimensional {QSAR} Study on the Aldose Reductase Inhibitory
Activity of Some Flavones: Topological Descriptors in Modeling the
Activity},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {86--92},
year = {2006},
url = {https://doi.org/10.1021/ci050060u},
doi = {10.1021/CI050060U},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PrabhakarGRV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrathipatiS06,
author = {Philip Prathipati and
Anil K. Saxena},
title = {Evaluation of Binary {QSAR} Models Derived from {LUDI} and {MOE} Scoring
Functions for Structure Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {39--51},
year = {2006},
url = {https://doi.org/10.1021/ci050120w},
doi = {10.1021/CI050120W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PrathipatiS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RagnoSVMM06,
author = {Rino Ragno and
Silvia Simeoni and
Sergio Valente and
Silvio Massa and
Antonello Mai},
title = {3-D {QSAR} Studies on Histone Deacetylase Inhibitors. {A} {GOLPE/GRID}
Approach on Different Series of Compounds},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1420--1430},
year = {2006},
url = {https://doi.org/10.1021/ci050556b},
doi = {10.1021/CI050556B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RagnoSVMM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamRSD06,
author = {K. V. V. M. Sai Ram and
G. Rambabu and
J. A. R. P. Sarma and
Gautam R. Desiraju},
title = {Ligand Coordinate Analysis of {SC-558} from the Active Site to the
Surface of {COX-2:} {A} Molecular Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1784--1794},
year = {2006},
url = {https://doi.org/10.1021/ci050142i},
doi = {10.1021/CI050142I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RamRSD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandicB06,
author = {Milan Randic and
Alexandru T. Balaban},
title = {Partitioning of pi-Electrons in Rings for Clar Structures of Benzenoid
Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {57--64},
year = {2006},
url = {https://doi.org/10.1021/ci050196s},
doi = {10.1021/CI050196S},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandicB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandicWKB06,
author = {Milan Randic and
Frank A. Witzmann and
Varshna Kodali and
Subhash C. Basak},
title = {On the Dependence of a Characterization of Proteomics Maps on the
Number of Protein Spots Considered},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {116--122},
year = {2006},
url = {https://doi.org/10.1021/ci050132h},
doi = {10.1021/CI050132H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RandicWKB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReitzHG06,
author = {Martin Reitz and
Alexander von Homeyer and
Johann Gasteiger},
title = {Query Generation to Search for Inhibitors of Enzymatic Reactions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2333--2341},
year = {2006},
url = {https://doi.org/10.1021/ci050503u},
doi = {10.1021/CI050503U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ReitzHG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RellaRGTLJ06,
author = {Monika Rella and
Christopher A. Rushworth and
Jodie L. Guy and
Anthony J. Turner and
Thierry Langer and
Richard M. Jackson},
title = {Structure-Based Pharmacophore Design and Virtual Screening for Novel
Angiotensin Converting Enzyme 2 Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {708--716},
year = {2006},
url = {https://doi.org/10.1021/ci0503614},
doi = {10.1021/CI0503614},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RellaRGTLJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RemkoL06,
author = {Milan Remko and
Claus{-}Wilhelm von der Lieth},
title = {Gas-Phase and Solution Conformations of the alpha-L-Iduronic Acid
Structural Unit of Heparin},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1194--1200},
year = {2006},
url = {https://doi.org/10.1021/ci0504667},
doi = {10.1021/CI0504667},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RemkoL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RemkoL06a,
author = {Milan Remko and
Claus{-}Wilhelm von der Lieth},
title = {Gas-Phase and Solution Conformations of Selected Dimeric Structural
Units of Heparin},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1687--1694},
year = {2006},
url = {https://doi.org/10.1021/ci060060\%2B},
doi = {10.1021/CI060060\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RemkoL06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RennerSGS06,
author = {Steffen Renner and
Christof H. Schwab and
Johann Gasteiger and
Gisbert Schneider},
title = {Impact of Conformational Flexibility on Three-Dimensional Similarity
Searching Using Correlation Vectors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2324--2332},
year = {2006},
url = {https://doi.org/10.1021/ci050075s},
doi = {10.1021/CI050075S},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RennerSGS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RhodesCW06,
author = {Nicholas Rhodes and
David E. Clark and
Peter Willett},
title = {Similarity Searching in Databases of Flexible 3D Structures Using
Autocorrelation Vectors Derived from Smoothed Bounded Distance Matrices},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {615--619},
year = {2006},
url = {https://doi.org/10.1021/ci0503863},
doi = {10.1021/CI0503863},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RhodesCW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RodgersGB06,
author = {Sarah Rodgers and
Robert C. Glen and
Andreas Bender},
title = {Characterizing Bitterness: Identification of Key Structural Features
and Development of a Classification Model},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {569--576},
year = {2006},
url = {https://doi.org/10.1021/ci0504418},
doi = {10.1021/CI0504418},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RodgersGB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RzepaWW06,
author = {Henry S. Rzepa and
Andrew Wheat and
Mark J. Williamson},
title = {ChemSem: An Extensible and Scalable RSS-Based Seminar Alerting System
for Scientific Collaboration},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {985--990},
year = {2006},
url = {https://doi.org/10.1021/ci0504115},
doi = {10.1021/CI0504115},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RzepaWW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SadowskiB06,
author = {Jens Sadowski and
Jonas Bostr{\"{o}}m},
title = {{MIMUMBA} Revisited: Torsion Angle Rules for Conformer Generation
Derived from X-ray Structures},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2305--2309},
year = {2006},
url = {https://doi.org/10.1021/ci060042s},
doi = {10.1021/CI060042S},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SadowskiB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SagradoC06,
author = {Salvador Sagrado and
Mark T. D. Cronin},
title = {Diagnostic Tools to Determine the Quality of "Transparent" Regression-Based
QSARs: The "Modelling Power" Plot},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1523--1532},
year = {2006},
url = {https://doi.org/10.1021/ci050445c},
doi = {10.1021/CI050445C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SagradoC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SakaiTT06,
author = {Mamoru Sakai and
Kazuo Toyota and
Takeji Takui},
title = {A Quantum and Deductive Chemical Study for All Congeners of Polybromo/Chlorodibenzo-\emph{p-}dioxin
and Polybromo/Chlorodibenzofuran},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1269--1275},
year = {2006},
url = {https://doi.org/10.1021/ci060002o},
doi = {10.1021/CI060002O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SakaiTT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SankarA06,
author = {Punnaivanam Sankar and
Gnanasekaran Aghila},
title = {Design and Development of Chemical Ontologies for Reaction Representation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2355--2368},
year = {2006},
url = {https://doi.org/10.1021/ci050533x},
doi = {10.1021/CI050533X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SankarA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Santos-FilhoH06,
author = {Osvaldo Andrade Santos{-}Filho and
Anton J. Hopfinger},
title = {Structure-Based {QSAR} Analysis of a Set of 4-Hydroxy-5, 6-dihydropyrones
as Inhibitors of {HIV-1} Protease: An Application of the Receptor-Dependent
{(RD)} 4D-QSAR Formalism},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {345--354},
year = {2006},
url = {https://doi.org/10.1021/ci050326x},
doi = {10.1021/CI050326X},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Santos-FilhoH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SathyapriyaBV06,
author = {R. Sathyapriya and
K. V. Brinda and
Saraswathi Vishveshwara},
title = {Correlation of the Side-Chain Hubs with the Functional Residues in
{DNA} Binding Protein Structures},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {123--129},
year = {2006},
url = {https://doi.org/10.1021/ci050122g},
doi = {10.1021/CI050122G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SathyapriyaBV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatoST06,
author = {Hideyuki Sato and
Lisa M. Shewchuk and
Jun Tang},
title = {Prediction of Multiple Binding Modes of the {CDK2} Inhibitors, Anilinopyrazoles,
Using the Automated Docking Programs GOLD, FlexX, and LigandFit: An
Evaluation of Performance},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2552--2562},
year = {2006},
url = {https://doi.org/10.1021/ci600186b},
doi = {10.1021/CI600186B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SatoST06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchuffenhauerBSEJ06,
author = {Ansgar Schuffenhauer and
Nathan Brown and
Paul Selzer and
Peter Ertl and
Edgar Jacoby},
title = {Relationships between Molecular Complexity, Biological Activity, and
Structural Diversity},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {525--535},
year = {2006},
url = {https://doi.org/10.1021/ci0503558},
doi = {10.1021/CI0503558},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchuffenhauerBSEJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchusterLSPHL06,
author = {Daniela Schuster and
Christian Laggner and
Theodora M. Steindl and
Anja Palusczak and
Rolf W. Hartmann and
Thierry Langer},
title = {Pharmacophore Modeling and in Silico Screening for New {P450} 19 (Aromatase)
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1301--1311},
year = {2006},
url = {https://doi.org/10.1021/ci050237k},
doi = {10.1021/CI050237K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchusterLSPHL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SedykhK06,
author = {Aleksandr Y. Sedykh and
Gilles Klopman},
title = {A Structural Analogue Approach to the Prediction of the Octanol-Water
Partition Coefficient},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1598--1603},
year = {2006},
url = {https://doi.org/10.1021/ci0505269},
doi = {10.1021/CI0505269},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SedykhK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Seifert06,
author = {Markus H. J. Seifert},
title = {Assessing the Discriminatory Power of Scoring Functions for Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1456--1465},
year = {2006},
url = {https://doi.org/10.1021/ci060027n},
doi = {10.1021/CI060027N},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Seifert06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SelzerE06,
author = {Paul Selzer and
Peter Ertl},
title = {Applications of Self-Organizing Neural Networks in Virtual Screening
and Diversity Selection},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2319--2323},
year = {2006},
url = {https://doi.org/10.1021/ci0600657},
doi = {10.1021/CI0600657},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SelzerE06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SerneelsNE06,
author = {Sven Serneels and
Evert De Nolf and
Pierre J. Van Espen},
title = {Spatial Sign Preprocessing: {A} Simple Way To Impart Moderate Robustness
to Multivariate Estimators},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1402--1409},
year = {2006},
url = {https://doi.org/10.1021/ci050498u},
doi = {10.1021/CI050498U},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SerneelsNE06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SharmaG06,
author = {Pooja Sharma and
Nanda Ghoshal},
title = {Exploration of a Binding Mode of Benzothiazol-2-yl Acetonitrile Pyrimidine
Core Based Derivatives as Potent c-Jun N-Terminal Kinase-3 Inhibitors
and 3D-QSAR Analyses},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1763--1774},
year = {2006},
url = {https://doi.org/10.1021/ci060057q},
doi = {10.1021/CI060057Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SharmaG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanHC06,
author = {Robert P. Sheridan and
Peter Hunt and
J. Christopher Culberson},
title = {Molecular Transformations as a Way of Finding and Exploiting Consistent
Local {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {180--192},
year = {2006},
url = {https://doi.org/10.1021/ci0503208},
doi = {10.1021/CI0503208},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanHC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShimH06,
author = {Joong{-}Youn Shim and
Allyn C. Howlett},
title = {{WIN55212-2} Docking to the CB\({}_{\mbox{1}}\) Cannabinoid Receptor
and Multiple Pathways for Conformational Induction},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1286--1300},
year = {2006},
url = {https://doi.org/10.1021/ci0504824},
doi = {10.1021/CI0504824},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShimH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SildMLK06,
author = {Sulev Sild and
Uko Maran and
Andre Lomaka and
Mati Karelson},
title = {Open Computing Grid for Molecular Science and Engineering},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {953--959},
year = {2006},
url = {https://doi.org/10.1021/ci050354f},
doi = {10.1021/CI050354F},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SildMLK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghCAM06,
author = {Nidhi Singh and
Gw{\'{e}}na{\"{e}}l Chev{\'{e}} and
Mitchell A. Avery and
Christopher R. McCurdy},
title = {Comparative Protein Modeling of 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase
Enzyme from \emph{Plasmodium }\emph{f}\emph{alciparum}: {A} Potential
Target for Antimalarial Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1360--1370},
year = {2006},
url = {https://doi.org/10.1021/ci050523w},
doi = {10.1021/CI050523W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SinghCAM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinhaB06,
author = {Dilip K. Sinha and
Subhash C. Basak},
title = {Fourth Indo-U.S. Workshop on Mathematical Chemistry, January 8-12,
2005, Pune, Maharashtra, India},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {1},
year = {2006},
url = {https://doi.org/10.1021/ci058074n},
doi = {10.1021/CI058074N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SinhaB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmellieWN06,
author = {Andrew Smellie and
Christopher J. Wilson and
Shi Chung Ng},
title = {Visualization and Interpretation of High Content Screening Data},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {201--207},
year = {2006},
url = {https://doi.org/10.1021/ci050404g},
doi = {10.1021/CI050404G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmellieWN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SnyderW06,
author = {Robert W. Snyder and
Markus Wagener},
title = {Seventh International Conference on Chemical Structures June 5-9,
2005 Noordwijkerhout, The Netherlands},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {451},
year = {2006},
url = {https://doi.org/10.1021/ci0600197},
doi = {10.1021/CI0600197},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SnyderW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SocorroG06,
author = {Ingrid M. Socorro and
Jonathan M. Goodman},
title = {The {ROBIA} Program for Predicting Organic Reactivity},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {606--614},
year = {2006},
url = {https://doi.org/10.1021/ci050379e},
doi = {10.1021/CI050379E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SocorroG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SongC06,
author = {Minghu Song and
Matthew Clark},
title = {Development and Evaluation of an in Silico Model for hERG Binding},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {392--400},
year = {2006},
url = {https://doi.org/10.1021/ci050308f},
doi = {10.1021/CI050308F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SongC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SorianoMTNP06,
author = {Elena Soriano and
Jos{\'{e}} Marco{-}Contelles and
Cyrille Tomassi and
Albert Nguyen Van Nhien and
Denis Postel},
title = {Computational Analysis of Aza Analogues of [2', 5'-Bis-\emph{O}-(\emph{tert}-butyldimethylsilyl)-beta-D-ribofuranose]-3'-spiro-5'
'- (4' '-amino-1' ', 2' '-oxathiole-2' ', 2' '-dioxide) {(TSAO)} as
{HIV-1} Reverse Transcriptase Inhibitors: Relevance of Conformational
Properties on the Inhibitory Activity},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1666--1677},
year = {2006},
url = {https://doi.org/10.1021/ci0600410},
doi = {10.1021/CI0600410},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SorianoMTNP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SorichMMS06,
author = {Michael J. Sorich and
Ross A. McKinnon and
John O. Miners and
Paul A. Smith},
title = {The Importance of Local Chemical Structure for Chemical Metabolism
by Human Uridine 5'-Diphosphate-Glucuronosyltransferase},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2692--2697},
year = {2006},
url = {https://doi.org/10.1021/ci600248e},
doi = {10.1021/CI600248E},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SorichMMS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteffenKL06,
author = {Andreas Steffen and
Andreas K{\"{a}}mper and
Thomas Lengauer},
title = {Flexible Docking of Ligands into Synthetic Receptors Using a Two-Sided
Incremental Construction Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1695--1703},
year = {2006},
url = {https://doi.org/10.1021/ci060072v},
doi = {10.1021/CI060072V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteffenKL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteindlSLL06,
author = {Theodora M. Steindl and
Daniela Schuster and
Christian Laggner and
Thierry Langer},
title = {Parallel Screening: {A} Novel Concept in Pharmacophore Modeling and
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2146--2157},
year = {2006},
url = {https://doi.org/10.1021/ci6002043},
doi = {10.1021/CI6002043},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteindlSLL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StieflWBZ06,
author = {Nikolaus Stiefl and
Ian A. Watson and
Knut Baumann and
Andrea Zaliani},
title = {ErG: 2D Pharmacophore Descriptions for Scaffold Hopping},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {208--220},
year = {2006},
url = {https://doi.org/10.1021/ci050457y},
doi = {10.1021/CI050457Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StieflWBZ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StieflZ06,
author = {Nikolaus Stiefl and
Andrea Zaliani},
title = {A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {587--596},
year = {2006},
url = {https://doi.org/10.1021/ci050324c},
doi = {10.1021/CI050324C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StieflZ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StjernschantzMMJVO06,
author = {Eva Stjernschantz and
John Marelius and
Carmen Medina and
Micael Jacobsson and
Nico P. E. Vermeulen and
Chris Oostenbrink},
title = {Are Automated Molecular Dynamics Simulations and Binding Free Energy
Calculations Realistic Tools in Lead Optimization? An Evaluation of
the Linear Interaction Energy {(LIE)} Method},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1972--1983},
year = {2006},
url = {https://doi.org/10.1021/ci0601214},
doi = {10.1021/CI0601214},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StjernschantzMMJVO06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StrizhevACLWC06,
author = {Alex Strizhev and
Edmond J. Abrahamian and
Sun Choi and
Joseph M. Leonard and
Philippa R. N. Wolohan and
Robert D. Clark},
title = {The Effects of Biasing Torsional Mutations in a Conformational {GA}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1862--1870},
year = {2006},
url = {https://doi.org/10.1021/ci0502193},
doi = {10.1021/CI0502193},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StrizhevACLWC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SykesSM06,
author = {Matthew J. Sykes and
Michael J. Sorich and
John O. Miners},
title = {Molecular Modeling Approaches for the Prediction of the Nonspecific
Binding of Drugs to Hepatic Microsomes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2661--2673},
year = {2006},
url = {https://doi.org/10.1021/ci600221h},
doi = {10.1021/CI600221H},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SykesSM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Takeuchi06,
author = {Hiroshi Takeuchi},
title = {Clever and Efficient Method for Searching Optimal Geometries of Lennard-Jones
Clusters},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2066--2070},
year = {2006},
url = {https://doi.org/10.1021/ci600206k},
doi = {10.1021/CI600206K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Takeuchi06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaylorGEFHR06,
author = {Kieron R. Taylor and
Robert J. Gledhill and
Jonathan W. Essex and
Jeremy G. Frey and
Stephen W. Harris and
David De Roure},
title = {Bringing Chemical Data onto the Semantic Web},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {939--952},
year = {2006},
url = {https://doi.org/10.1021/ci050378m},
doi = {10.1021/CI050378M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TaylorGEFHR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoSAYDFHFJLV06,
author = {Igor V. Tetko and
Vitaly P. Solov'ev and
Alexey V. Antonov and
Xiaojun Yao and
Jean{-}Pierre Doucet and
Bo Tao Fan and
Frank Hoonakker and
Denis Fourches and
Piere Jost and
Nicolas Lachiche and
Alexandre Varnek},
title = {Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property
Relationship Studies of Metal Complexation with Ionophores},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {808--819},
year = {2006},
url = {https://doi.org/10.1021/ci0504216},
doi = {10.1021/CI0504216},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TetkoSAYDFHFJLV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThakurTB06,
author = {Mamta Thakur and
Abhilash Thakur and
Krishnan Balasubramanian},
title = {{QSAR} and {SAR} Studies on the Reduction of Some Aromatic Nitro Compounds
by Xanthine Oxidase},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {103--110},
year = {2006},
url = {https://doi.org/10.1021/ci050478s},
doi = {10.1021/CI050478S},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ThakurTB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThormannKHA06,
author = {Michael Thormann and
Andreas Klamt and
Martin Hornig and
Michael Almstetter},
title = {COSMO\emph{s}\emph{im}: Bioisosteric Similarity Based on {COSMO-RS}
sigma Profiles},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1040--1053},
year = {2006},
url = {https://doi.org/10.1021/ci050464m},
doi = {10.1021/CI050464M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThormannKHA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TobaSMS06,
author = {Samuel Toba and
Jayashree Srinivasan and
Allister J. Maynard and
Jon M. Sutter},
title = {Using Pharmacophore Models To Gain Insight into Structural Binding
and Virtual Screening: An Application Study with {CDK2} and Human
{DHFR}},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {728--735},
year = {2006},
url = {https://doi.org/10.1021/ci050410c},
doi = {10.1021/CI050410C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TobaSMS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TodeschiniCMB06,
author = {Roberto Todeschini and
Viviana Consonni and
Andrea Mauri and
Davide Ballabio},
title = {Characterization of {DNA} Primary Sequences by a New Similarity/Diversity
Measure Based on the Partial Ordering},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1905--1911},
year = {2006},
url = {https://doi.org/10.1021/ci060099e},
doi = {10.1021/CI060099E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TodeschiniCMB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TodorovMA06,
author = {Nikolay P. Todorov and
Philippe H. Monthoux and
Ian L. Alberts},
title = {The Influence of Variations of Ligand Protonation and Tautomerism
on Protein-Ligand Recognition and Binding Energy Landscape},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1134--1142},
year = {2006},
url = {https://doi.org/10.1021/ci050071n},
doi = {10.1021/CI050071N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TodorovMA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TruchonB06,
author = {Jean{-}Fran{\c{c}}ois Truchon and
Christopher I. Bayly},
title = {{GLARE:} {A} New Approach for Filtering Large Reagent Lists in Combinatorial
Library Design Using Product Properties},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1536--1548},
year = {2006},
url = {https://doi.org/10.1021/ci0504871},
doi = {10.1021/CI0504871},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TruchonB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TruongNHCMTBJPBNAKCCCF06,
author = {Thanh N. Truong and
Manohar Nayak and
Hung H. Huynh and
Tom Cook and
Priya Mahajan and
Le{-}Thuy T. Tran and
Jannu Bharath and
Shrish Jain and
Ha B. Pham and
Chaiwoot Boonyasiriwat and
Nhat Nguyen and
Evan Andersen and
Yong Kim and
Suengkeol Choe and
Jihoon Choi and
Thomas E. Cheatham III and
Julio C. Facelli},
title = {Computational Science and Engineering Online (CSE-Online): {A} Cyber-Infrastructure
for Scientific Computing},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {971--984},
year = {2006},
url = {https://doi.org/10.1021/ci0503917},
doi = {10.1021/CI0503917},
timestamp = {Fri, 22 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TruongNHCMTBJPBNAKCCCF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Urbano-CuadradoRG06,
author = {Manuel Urbano{-}Cuadrado and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Refinement and Use of the Approximate Similarity in {QSAR} Models
for Benzodiazepine Receptor Ligands},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2022--2029},
year = {2006},
url = {https://doi.org/10.1021/ci600216h},
doi = {10.1021/CI600216H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Urbano-CuadradoRG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VidalTP06,
author = {David Vidal and
Michael Thormann and
Miquel Pons},
title = {A Novel Search Engine for Virtual Screening of Very Large Databases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {836--843},
year = {2006},
url = {https://doi.org/10.1021/ci050458q},
doi = {10.1021/CI050458Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VidalTP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VizitiuDNJ06,
author = {Aniela E. Vizitiu and
Mircea V. Diudea and
Sonja Nikolic and
Dusanka Janezic},
title = {Retro-Leapfrog and Related Retro Map Operations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2574--2578},
year = {2006},
url = {https://doi.org/10.1021/ci600191b},
doi = {10.1021/CI600191B},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VizitiuDNJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VrackoBGW06,
author = {Marjan Vracko and
Subhash C. Basak and
Kevin T. Geiss and
Frank A. Witzmann},
title = {Proteomic Maps-Toxicity Relationship of Halocarbons Studied with Similarity
Index and Genetic Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {130--136},
year = {2006},
url = {https://doi.org/10.1021/ci0502597},
doi = {10.1021/CI0502597},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VrackoBGW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WagenerL06,
author = {Markus Wagener and
Jos P. M. Lommerse},
title = {The Quest for Bioisosteric Replacements},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {677--685},
year = {2006},
url = {https://doi.org/10.1021/ci0503964},
doi = {10.1021/CI0503964},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WagenerL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Wagner06,
author = {A. Ben Wagner},
title = {SciFinder Scholar 2006: An Empirical Analysis of Research Topic Query
Processing},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {767--774},
year = {2006},
url = {https://doi.org/10.1021/ci050481b},
doi = {10.1021/CI050481B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Wagner06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WallqvistHTC06,
author = {Anders Wallqvist and
Ruili Huang and
Narmada Thanki and
David G. Covell},
title = {Evaluating Chemical Structure Similarity as an Indicator of Cellular
Growth Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {430--437},
year = {2006},
url = {https://doi.org/10.1021/ci0501544},
doi = {10.1021/CI0501544},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WallqvistHTC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangKXWH06,
author = {Junmei Wang and
George Krudy and
Xiang{-}Qun Xie and
Chengde Wu and
George Holland},
title = {Genetic Algorithm-Optimized {QSPR} Models for Bioavailability, Protein
Binding, and Urinary Excretion},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2674--2683},
year = {2006},
url = {https://doi.org/10.1021/ci060087t},
doi = {10.1021/CI060087T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangKXWH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLM06,
author = {Jenna L. Wang and
Gerald H. Lushington and
Paul G. Mezey},
title = {Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1965--1971},
year = {2006},
url = {https://doi.org/10.1021/ci0601113},
doi = {10.1021/CI0601113},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangLM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangM06,
author = {Jenna L. Wang and
Paul G. Mezey},
title = {The Electronic Structures and Properties of Open-Ended and Capped
Carbon Nanoneedles},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {801--807},
year = {2006},
url = {https://doi.org/10.1021/ci050402w},
doi = {10.1021/CI050402W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WasimB06,
author = {Mohammad Wasim and
Richard G. Brereton},
title = {Hard Modeling Methods for the Curve Resolution of Data from Liquid
Chromatography with a Diode Array Detector and On-Flow Liquid Chromatography
with Nuclear Magnetic Resonance Spectroscopy},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1143--1153},
year = {2006},
url = {https://doi.org/10.1021/ci050112f},
doi = {10.1021/CI050112F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WasimB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeberBSSSK06,
author = {Alexander Weber and
Markus B{\"{o}}hm and
Claudiu T. Supuran and
Andrea Scozzafava and
Christoph A. Sotriffer and
Gerhard Klebe},
title = {3D {QSAR} Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights
for the Design of Isozyme Selective Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2737--2760},
year = {2006},
url = {https://doi.org/10.1021/ci600298r},
doi = {10.1021/CI600298R},
timestamp = {Wed, 22 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeberBSSSK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WhittleG0L06,
author = {Martin Whittle and
Valerie J. Gillet and
Peter Willett and
Jens Loesel},
title = {Analysis of Data Fusion Methods in Virtual Screening: Theoretical
Model},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2193--2205},
year = {2006},
url = {https://doi.org/10.1021/ci049615w},
doi = {10.1021/CI049615W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WhittleG0L06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WhittleG0L06a,
author = {Martin Whittle and
Valerie J. Gillet and
Peter Willett and
Jens Loesel},
title = {Analysis of Data Fusion Methods in Virtual Screening: Similarity and
Group Fusion},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2206--2219},
year = {2006},
url = {https://doi.org/10.1021/ci0496144},
doi = {10.1021/CI0496144},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WhittleG0L06a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WildW06,
author = {David J. Wild and
Gary Wiggins},
title = {Videoconferencing and Other Distance Education Techniques in Chemoinformatics
Teaching and Research at Indiana University},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {495--502},
year = {2006},
url = {https://doi.org/10.1021/ci050297q},
doi = {10.1021/CI050297Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WildW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WillighagenDWB06,
author = {Egon L. Willighagen and
H. M. G. W. Denissen and
Ron Wehrens and
Lutgarde M. C. Buydens},
title = {On the Use of \({}^{\mbox{1}}\)H and \({}^{\mbox{13}}\)C 1D {NMR}
Spectra as {QSPR} Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {487--494},
year = {2006},
url = {https://doi.org/10.1021/ci050282s},
doi = {10.1021/CI050282S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WillighagenDWB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WiltonHWDLM06,
author = {David J. Wilton and
Robert F. Harrison and
Peter Willett and
John S. Delaney and
Kevin Lawson and
Graham Mullier},
title = {Virtual Screening Using Binary Kernel Discrimination: Analysis of
Pesticide Data},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {471--477},
year = {2006},
url = {https://doi.org/10.1021/ci050397w},
doi = {10.1021/CI050397W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WiltonHWDLM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WolohanADNMC06,
author = {Philippa R. N. Wolohan and
Lakshmi B. Akella and
Roman J. Dorfman and
Peter G. Nell and
Stefan M. Mundt and
Robert D. Clark},
title = {Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold
Hopping in Combinatorial Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1188--1193},
year = {2006},
url = {https://doi.org/10.1021/ci050432z},
doi = {10.1021/CI050432Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WolohanADNMC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuDWSCHCGL06,
author = {Wen Wu and
Michael Daszykowski and
Beata Walczak and
Brian C. Sweatman and
Susan C. Connor and
John N. Haselden and
Daniel J. Crowther and
Rob W. Gill and
Michael W. Lutz},
title = {Peak Alignment of Urine {NMR} Spectra Using Fuzzy Warping},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {2},
pages = {863--875},
year = {2006},
url = {https://doi.org/10.1021/ci050316w},
doi = {10.1021/CI050316W},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WuDWSCHCGL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaoHBSS06,
author = {Yun{-}De Xiao and
Rebecca Harris and
Ersin Bayram and
Peter Santago II and
Jeffrey D. Schmitt},
title = {Supervised Self-Organizing Maps in Drug Discovery. 2. Improvements
in Descriptor Selection and Model Validation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {1},
pages = {137--144},
year = {2006},
url = {https://doi.org/10.1021/ci0500841},
doi = {10.1021/CI0500841},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XiaoHBSS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamashitaIHH06,
author = {Fumiyoshi Yamashita and
Takayuki Itoh and
Hideto Hara and
Mitsuru Hashida},
title = {Visualization of Large-Scale Aqueous Solubility Data Using a Novel
Hierarchical Data Visualization Technique},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1054--1059},
year = {2006},
url = {https://doi.org/10.1021/ci0504770},
doi = {10.1021/CI0504770},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YamashitaIHH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Yan06,
author = {Aixia Yan},
title = {Modeling of Gibbs Energy of Formation of Organic Compounds by Linear
and Nonlinear Methods},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2299--2304},
year = {2006},
url = {https://doi.org/10.1021/ci0600105},
doi = {10.1021/CI0600105},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Yan06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanKHCZ06,
author = {S. Frank Yan and
Frederick J. King and
Yun He and
Jeremy S. Caldwell and
Yingyao Zhou},
title = {Learning from the Data: Mining of Large High-Throughput Screening
Databases},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2381--2395},
year = {2006},
url = {https://doi.org/10.1021/ci060102u},
doi = {10.1021/CI060102U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YanKHCZ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoshidaLKSIC06,
author = {Tatsusada Yoshida and
Zsolt Lepp and
Yoshito Kadota and
Yurie Satoh and
Kohji Itoh and
Hiroshi Chuman},
title = {Comparative Analysis of Binding Energy of Chymostatin with Human Cathepsin
{A} and Its Homologous Proteins by Molecular Orbital Calculation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {2093--2103},
year = {2006},
url = {https://doi.org/10.1021/ci060093p},
doi = {10.1021/CI060093P},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YoshidaLKSIC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoshidaN06,
author = {Katsumi Yoshida and
Tomoko Niwa},
title = {Quantitative Structure-Activity Relationship Studies on Inhibition
of {HERG} Potassium Channels},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {1371--1378},
year = {2006},
url = {https://doi.org/10.1021/ci050450g},
doi = {10.1021/CI050450G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YoshidaN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangA06,
author = {Qing{-}You Zhang and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {Physicochemical Stereodescriptors of Atomic Chiral Centers},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2278--2287},
year = {2006},
url = {https://doi.org/10.1021/ci600235w},
doi = {10.1021/CI600235W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangDC06,
author = {Tao Zhang and
Xi{-}Cheng Dong and
Min{-}Bo Chen},
title = {Recognition of {LXXLL} by Ligand Binding Domain of the Farnesoid {X}
Receptor in Molecular Dynamics Simulation},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2623--2630},
year = {2006},
url = {https://doi.org/10.1021/ci060112v},
doi = {10.1021/CI060112V},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangDC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangGOKT06,
author = {Shuxing Zhang and
Alexander Golbraikh and
Scott Oloff and
Harold Kohn and
Alexander Tropsha},
title = {A Novel Automated Lazy Learning {QSAR} {(ALL-QSAR)} Approach: Method
Development, Applications, and Virtual Screening of Chemical Databases
Using Validated {ALL-QSAR} Models},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {5},
pages = {1984--1995},
year = {2006},
url = {https://doi.org/10.1021/ci060132x},
doi = {10.1021/CI060132X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangGOKT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangKG06,
author = {Jinhua Zhang and
Thomas Klein{\"{o}}der and
Johann Gasteiger},
title = {Prediction of p\emph{K}\({}_{\mbox{a}}\) Values for Aliphatic Carboxylic
Acids and Alcohols with Empirical Atomic Charge Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2256--2266},
year = {2006},
url = {https://doi.org/10.1021/ci060129d},
doi = {10.1021/CI060129D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangKG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouJLZWSY06,
author = {Yan{-}Ping Zhou and
Jian{-}Hui Jiang and
Wei{-}Qi Lin and
Hong{-}Yan Zou and
Hai{-}Long Wu and
Guo{-}Li Shen and
Ru{-}Qin Yu},
title = {Adaptive Configuring of Radial Basis Function Network by Hybrid Particle
Swarm Algorithm for {QSAR} Studies of Organic Compounds},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2494--2501},
year = {2006},
url = {https://doi.org/10.1021/ci600218d},
doi = {10.1021/CI600218D},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouJLZWSY06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuZCWY06,
author = {Xiao{-}Lei Zhu and
Li Zhang and
Qiong Chen and
Jian Wan and
Guangfu Yang},
title = {Interactions of Aryloxyphenoxypropionic Acids with Sensitive and Resistant
Acetyl-Coenzyme {A} Carboxylase by Homology Modeling and Molecular
Dynamic Simulations},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {4},
pages = {1819--1826},
year = {2006},
url = {https://doi.org/10.1021/ci0600307},
doi = {10.1021/CI0600307},
timestamp = {Mon, 14 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuZCWY06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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