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@article{DBLP:journals/jcisd/Agrafiotis01,
author = {Dimitris K. Agrafiotis},
title = {A Constant Time Algorithm for Estimating the Diversity of Large Chemical
Libraries},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {159--167},
year = {2001},
url = {https://doi.org/10.1021/ci000091j},
doi = {10.1021/CI000091J},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Agrafiotis01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AgrafiotisR01,
author = {Dimitris K. Agrafiotis and
Dmitrii N. Rassokhin},
title = {Design and Prioritization of Plates for High-Throughput Screening},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {798--805},
year = {2001},
url = {https://doi.org/10.1021/ci000313d},
doi = {10.1021/CI000313D},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AgrafiotisR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Aires-de-SousaG01,
author = {Jo{\~{a}}o Aires{-}de{-}Sousa and
Johann Gasteiger},
title = {New Description of Molecular Chirality and Its Application to the
Prediction of the Preferred Enantiomer in Stereoselective Reactions},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {369--375},
year = {2001},
url = {https://doi.org/10.1021/ci000125n},
doi = {10.1021/CI000125N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Aires-de-SousaG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AllenGR01,
author = {Benjamin C. P. Allen and
Guy H. Grant and
W. Graham Richards},
title = {Similarity Calculations Using Two-Dimensional Molecular Representations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {330--337},
year = {2001},
url = {https://doi.org/10.1021/ci0003956},
doi = {10.1021/CI0003956},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AllenGR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmatBCP01,
author = {Llu{\'{\i}}s Amat and
Emili Besal{\'{u}} and
Ramon Carb{\'{o}}{-}Dorca and
Robert Ponec},
title = {Identification of Active Molecular Sites Using Quantum-Self-Similarity
Measures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {978--991},
year = {2001},
url = {https://doi.org/10.1021/ci000160u},
doi = {10.1021/CI000160U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmatBCP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AringhieriHM01,
author = {Roberto Aringhieri and
Pierre Hansen and
Federico Malucelli},
title = {A Linear Algorithm for the Hyper-Wiener Index of Chemical Trees},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {958--963},
year = {2001},
url = {https://doi.org/10.1021/ci0001536},
doi = {10.1021/CI0001536},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AringhieriHM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bachrach01,
author = {Steven M. Bachrach},
title = {The Journals Crisis: Redirecting the Blame},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {264--268},
year = {2001},
url = {https://doi.org/10.1021/ci000132b},
doi = {10.1021/CI000132B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bachrach01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BadertscherBMP01,
author = {Martin Badertscher and
Kaspar Bischofberger and
Morton E. Munk and
Ern{\"{o}} Pretsch},
title = {A Novel Formalism To Characterize the Degree of Unsaturation of Organic
Molecules},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {889--893},
year = {2001},
url = {https://doi.org/10.1021/ci000135o},
doi = {10.1021/CI000135O},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BadertscherBMP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bajorath01,
author = {J{\"{u}}rgen Bajorath},
title = {Selected Concepts and Investigations in Compound Classification, Molecular
Descriptor Analysis, and Virtual Screening},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {233--245},
year = {2001},
url = {https://doi.org/10.1021/ci0001482},
doi = {10.1021/CI0001482},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bajorath01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BakkenJ01,
author = {Gregory A. Bakken and
Peter C. Jurs},
title = {QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase:
Prediction of Binding Affinity and Selectivity Relative to 3-BHSD},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1255--1265},
year = {2001},
url = {https://doi.org/10.1021/ci010036q},
doi = {10.1021/CI010036Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BakkenJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalintDG01,
author = {Imre B{\'{a}}lint and
Gergely Dezso and
Iv{\'{a}}n Gy{\'{e}}m{\'{a}}nt},
title = {Construction of a Perfectly N-Representable Two-Electron Density Matrix
Carrying Full Information on an Interacting System},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {806--810},
year = {2001},
url = {https://doi.org/10.1021/ci000131j},
doi = {10.1021/CI000131J},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BalintDG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaroneC01,
author = {Ren{\'{e}} Barone and
Michel Chanon},
title = {A New and Simple Approach to Chemical Complexity. Application to the
Synthesis of Natural Products},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {269--272},
year = {2001},
url = {https://doi.org/10.1021/ci000145p},
doi = {10.1021/CI000145P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaroneC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasakM01,
author = {Subhash C. Basak and
Denise R. Mills},
title = {Quantitative Structure-Property Relationships (QSPRs) for the Estimation
of Vapor Pressure: {A} Hierarchical Approach Using Mathematical Structural
Descriptors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {692--701},
year = {2001},
url = {https://doi.org/10.1021/ci000165r},
doi = {10.1021/CI000165R},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasakM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasakMBG01,
author = {Subhash C. Basak and
Denise R. Mills and
Alexandru T. Balaban and
Brian D. Gute},
title = {Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from
Structure: {A} Hierarchical {QSAR} Approach},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {671--678},
year = {2001},
url = {https://doi.org/10.1021/ci000126f},
doi = {10.1021/CI000126F},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasakMBG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasakMRS01,
author = {Subhash C. Basak and
George W. A. Milne and
Milan Randic and
Dilip K. Sinha},
title = {Second Indo-U.S. Workshop on Mathematical Chemistry May 30-June 3,
2000 Duluth, Minnesota},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {479--479},
year = {2001},
url = {https://doi.org/10.1021/ci010026p},
doi = {10.1021/CI010026P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasakMRS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BegerBWL01,
author = {Richard D. Beger and
Dan A. Buzatu and
Jon G. Wilkes and
Jackson O. Lay Jr.},
title = {13C {NMR} Quantitative Spectrometric Data-Activity Relationship {(QSDAR)}
Models of Steroids Binding the Aromatase Enzyme},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1360--1366},
year = {2001},
url = {https://doi.org/10.1021/ci010285e},
doi = {10.1021/CI010285E},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BegerBWL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BegerFLLWM01,
author = {Richard D. Beger and
James P. Freeman and
Jackson O. Lay Jr. and
Jon G. Wilkes and
Dwight W. Miller},
title = {Use of 13C {NMR} Spectrometric Data To Produce a Predictive Model
of Estrogen Receptor Binding Activity},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {219--224},
year = {2001},
url = {https://doi.org/10.1021/ci0000878},
doi = {10.1021/CI0000878},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BegerFLLWM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BegerW01,
author = {Richard D. Beger and
Jon G. Wilkes},
title = {Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls
Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using
13C {NMR} Data},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1322--1329},
year = {2001},
url = {https://doi.org/10.1021/ci000312l},
doi = {10.1021/CI000312L},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BegerW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenigniGP01,
author = {Romualdo Benigni and
Alessandro Giuliani and
Laura Passerini},
title = {Infrared Spectra as Chemical Descriptors for {QSAR} Models},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {727--730},
year = {2001},
url = {https://doi.org/10.1021/ci000308\%2B},
doi = {10.1021/CI000308\%2B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BenigniGP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bladon01,
author = {Peter Bladon},
title = {A Simple Method for Aligning Many Protein Sequences},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {278--280},
year = {2001},
url = {https://doi.org/10.1021/ci9904362},
doi = {10.1021/CI9904362},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bladon01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bonchev01,
author = {Danail Bonchev},
title = {The Overall Wiener Index-A New Tool for Characterization of Molecular
Topology},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {582--592},
year = {2001},
url = {https://doi.org/10.1021/ci000104t},
doi = {10.1021/CI000104T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bonchev01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonchevMD01,
author = {Danail Bonchev and
Eric Markel and
Armen Dekmezian},
title = {Topological Analysis of Long-Chain Branching Patterns in Polyolefins},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1274--1285},
year = {2001},
url = {https://doi.org/10.1021/ci010021s},
doi = {10.1021/CI010021S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BonchevMD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BosqueS01,
author = {Ram{\'{o}}n Bosque and
Joaquim Sales},
title = {A {QSPR} Study of the 31P {NMR} Chemical Shifts of Phosphines},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {225--232},
year = {2001},
url = {https://doi.org/10.1021/ci000458k},
doi = {10.1021/CI000458K},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BosqueS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BradleyW01,
author = {Mary P. Bradley and
Chris L. Waller},
title = {Polarizability Fields for Use in Three-Dimensional Quantitative Structure-Activity
Relationship {(3D-QSAR)}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1301--1307},
year = {2001},
url = {https://doi.org/10.1021/ci0004659},
doi = {10.1021/CI0004659},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BradleyW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BruggemannHWVS01,
author = {Rainer Br{\"{u}}ggemann and
Efraim Halfon and
Gerhard Welzl and
Kristina Voigt and
Christian E. W. Steinberg},
title = {Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore
Sediments by a Battery of Tests},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {918--925},
year = {2001},
url = {https://doi.org/10.1021/ci000055k},
doi = {10.1021/CI000055K},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BruggemannHWVS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bruneau01,
author = {Pierre Bruneau},
title = {Search for Predictive Generic Model of Aqueous Solubility Using Bayesian
Neural Nets},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1605--1616},
year = {2001},
url = {https://doi.org/10.1021/ci010363y},
doi = {10.1021/CI010363Y},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bruneau01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Buntrock01,
author = {Robert E. Buntrock},
title = {Chemical Registries-in the Fourth Decade of Service},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {259--263},
year = {2001},
url = {https://doi.org/10.1021/ci000109q},
doi = {10.1021/CI000109Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Buntrock01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Burden01,
author = {Frank R. Burden},
title = {Quantitative Structure-Activity Relationship Studies Using Gaussian
Processes},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {830--835},
year = {2001},
url = {https://doi.org/10.1021/ci000459c},
doi = {10.1021/CI000459C},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Burden01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BureauDBSLR01,
author = {Ronan Bureau and
Cyril Daveu and
Isabelle Baglin and
Jana Sopkova{-}de Oliveira Santos and
Jean{-}Charles Lancelot and
Sylvain Rault},
title = {Association of Two 3D {QSAR} Analyses. Application to the Study of
Partial Agonist Serotonin-3 Ligands},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {815--823},
year = {2001},
url = {https://doi.org/10.1021/ci000058x},
doi = {10.1021/CI000058X},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BureauDBSLR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CalucciG01,
author = {Lucia Calucci and
Marco Geppi},
title = {{CAGE:} Software for a Critical Analysis of 2H Spin-Lattice Relaxation
in Liquid Crystals},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1006--1014},
year = {2001},
url = {https://doi.org/10.1021/ci000169w},
doi = {10.1021/CI000169W},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CalucciG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoY01,
author = {Chenzhong Cao and
Hua Yuan},
title = {Topological Indices Based on Vertex, Distance, and Ring: On the Boiling
Points of Paraffins and Cycloalkanes},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {867--877},
year = {2001},
url = {https://doi.org/10.1021/ci000467t},
doi = {10.1021/CI000467T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CaoY01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChalkBC01,
author = {Andrew J. Chalk and
Bernd Beck and
Timothy Clark},
title = {A Quantum Mechanical/Neural Net Model for Boiling Points with Error
Estimation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {457--462},
year = {2001},
url = {https://doi.org/10.1021/ci0004614},
doi = {10.1021/CI0004614},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChalkBC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChalkBC01a,
author = {Andrew J. Chalk and
Bernd Beck and
Timothy Clark},
title = {A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor
Pressure},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1053--1059},
year = {2001},
url = {https://doi.org/10.1021/ci0103222},
doi = {10.1021/CI0103222},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChalkBC01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CheD01,
author = {Sergei V. Trepalin and
Alexander V. Yarkov},
title = {CheD: Chemical Database Compilation Tool, Internet Server, and Client
for {SQL} Servers},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {100--107},
year = {2001},
url = {https://doi.org/10.1021/ci000039n},
doi = {10.1021/CI000039N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CheD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenD01,
author = {Ligang Chen and
Michael W. Deem},
title = {Monte Carlo Methods for Small Molecule High-Throughput Experimentation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {950--957},
year = {2001},
url = {https://doi.org/10.1021/ci000151l},
doi = {10.1021/CI000151L},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ContrerasARAR01,
author = {M. Leonor Contreras and
Jos{\'{e}} Alvarez and
M. Riveros and
G. Arias and
Roberto Rozas},
title = {Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having
Isolated and Spiro Cycles and New Extended N{\_}Tuples},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {964--977},
year = {2001},
url = {https://doi.org/10.1021/ci0003395},
doi = {10.1021/CI0003395},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ContrerasARAR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CookeS01,
author = {Frank Cooke and
Helen Schofield},
title = {A Framework for the Evaluation of Chemical Structure Databases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1131--1140},
year = {2001},
url = {https://doi.org/10.1021/ci010360l},
doi = {10.1021/CI010360L},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CookeS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CundariKZ01,
author = {Thomas R. Cundari and
Henry A. Kurtz and
Tie Zhou},
title = {Modeling Intermolecular Effects on Nonlinear Optical Properties of
Transition-Metal Complexes. An Effective Core Potential Study},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {38--42},
year = {2001},
url = {https://doi.org/10.1021/ci0000530},
doi = {10.1021/CI0000530},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CundariKZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CundariR01,
author = {Thomas R. Cundari and
Marco Russo},
title = {Database Mining Using Soft Computing Techniques. An Integrated Neural
Network-Fuzzy Logic-Genetic Algorithm Approach},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {281--287},
year = {2001},
url = {https://doi.org/10.1021/ci0000068},
doi = {10.1021/CI0000068},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CundariR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DanauskasJ01,
author = {Stephen M. Danauskas and
Peter C. Jurs},
title = {Prediction of {C60} Solubilities from Solvent Molecular Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {419--424},
year = {2001},
url = {https://doi.org/10.1021/ci000140s},
doi = {10.1021/CI000140S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DanauskasJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeckerK01,
author = {Stephen A. Decker and
Mariusz Klobukowski},
title = {Benchmarking of Model Core Potentials: Application to the Halogen
Complexes of Group 4 Metals},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {1--7},
year = {2001},
url = {https://doi.org/10.1021/ci0000474},
doi = {10.1021/CI0000474},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DeckerK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DezaFG01,
author = {Michel Deza and
Patrick W. Fowler and
Viatcheslav P. Grishukhin},
title = {Allowed Boundary Sequences for Fused Polycyclic Patches and Related
Algorithmic Problems},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {300--308},
year = {2001},
url = {https://doi.org/10.1021/ci000060o},
doi = {10.1021/CI000060O},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DezaFG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Dias01,
author = {Jerry Ray Dias},
title = {Further Developments in Determining the Number of Resonance Structures
in Benzenoid Free Radicals: Analytical Expressions and Elementary
Substructures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {686--691},
year = {2001},
url = {https://doi.org/10.1021/ci000141k},
doi = {10.1021/CI000141K},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Dias01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiasC01,
author = {Jerry Ray Dias and
Gordon G. Cash},
title = {Determining the Number of Resonance Structures in Concealed Non-Kekul{\'{e}}an
Benzenoid Hydrocarbons},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {129--133},
year = {2001},
url = {https://doi.org/10.1021/ci000064t},
doi = {10.1021/CI000064T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiasC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiospatonyiHB01,
author = {Ildik{\'{o}} Di{\'{o}}spatonyi and
Gy{\"{o}}rgy Horvai and
Tibor Braun},
title = {The Publication Speed of Information in Bibliographic Chemical Databases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1446--1451},
year = {2001},
url = {https://doi.org/10.1021/ci010032l},
doi = {10.1021/CI010032L},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiospatonyiHB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiospatonyiHB01a,
author = {Ildik{\'{o}} Di{\'{o}}spatonyi and
Gy{\"{o}}rgy Horvai and
Tibor Braun},
title = {Publication Speed in Analytical Chemistry Journals},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1452--1456},
year = {2001},
url = {https://doi.org/10.1021/ci010033d},
doi = {10.1021/CI010033D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiospatonyiHB01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Dolg01,
author = {Michael Dolg},
title = {Combined Pseudopotential and Density Functional Study of Bis-6-benzene
d and f Element Complexes},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {18--21},
year = {2001},
url = {https://doi.org/10.1021/ci000050n},
doi = {10.1021/CI000050N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Dolg01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DucaH01,
author = {Jos{\'{e}} S. Duca and
Anton J. Hopfinger},
title = {Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism
and Validation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1367--1387},
year = {2001},
url = {https://doi.org/10.1021/ci0100090},
doi = {10.1021/CI0100090},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DucaH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuryLLBV01,
author = {Laurent Dury and
Thibaud Latour and
Laurence Leherte and
Fr{\'{e}}d{\'{e}}ric Barberis and
Daniel P. Vercauteren},
title = {A New Graph Descriptor for Molecules Containing Cycles. Application
as Screening Criterion for Searching Molecular Structures within Large
Databases of Organic Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1437--1445},
year = {2001},
url = {https://doi.org/10.1021/ci000401y},
doi = {10.1021/CI000401Y},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuryLLBV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Dyall01,
author = {Kenneth G. Dyall},
title = {Formal Analysis of Effective Core Potential Methods},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {30--37},
year = {2001},
url = {https://doi.org/10.1021/ci000048w},
doi = {10.1021/CI000048W},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Dyall01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EkinsDSTLLW01,
author = {Sean Ekins and
Gregory L. Durst and
Robert E. Stratford and
David A. Thorner and
Richard A. Lewis and
Richard J. Loncharich and
James H. Wikel},
title = {Three-Dimensional Quantitative Structure-Permeability Relationship
Analysis for a Series of Inhibitors of Rhinovirus Replication},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1578--1586},
year = {2001},
url = {https://doi.org/10.1021/ci010330i},
doi = {10.1021/CI010330I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EkinsDSTLLW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EnglishC01,
author = {Niall J. English and
Daniel G. Carroll},
title = {Prediction of Henry's Law Constants by a Quantitative Structure Property
Relationship and Neural Networks},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1150--1161},
year = {2001},
url = {https://doi.org/10.1021/ci010361d},
doi = {10.1021/CI010361D},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EnglishC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ErmlerM01,
author = {Walter C. Ermler and
Maria M. Marino},
title = {Nodeless Valence (Pseudo)spinors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {77--82},
year = {2001},
url = {https://doi.org/10.1021/ci0000629},
doi = {10.1021/CI0000629},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ErmlerM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EsperdyS01,
author = {Kathryne Esperdy and
Donald D. Shillady},
title = {Simulated Infrared Spectra of Ho(III) and Gd(III) Chlorides and Carboxylate
Complexes Using Effective Core Potentials in {GAMESS}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1547--1552},
year = {2001},
url = {https://doi.org/10.1021/ci010057k},
doi = {10.1021/CI010057K},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EsperdyS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstradaM01,
author = {Ernesto Estrada and
Enrique Molina P{\'{e}}rez},
title = {3D Connectivity Indices in {QSPR/QSAR} Studies},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {791--797},
year = {2001},
url = {https://doi.org/10.1021/ci000156i},
doi = {10.1021/CI000156I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EstradaM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstradaMP01,
author = {Ernesto Estrada and
Enrique Molina P{\'{e}}rez and
Iliana Perdomo{-}L{\'{o}}pez},
title = {Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular
Descriptors?},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1015--1021},
year = {2001},
url = {https://doi.org/10.1021/ci000170v},
doi = {10.1021/CI000170V},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EstradaMP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstradaPT01,
author = {Ernesto Estrada and
Iliana Perdomo{-}L{\'{o}}pez and
Juan J. Torres{-}Labandeira},
title = {Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors
in {QSPR.} Complexation of - and -Cyclodextrin with Benzene Derivatives},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1561--1568},
year = {2001},
url = {https://doi.org/10.1021/ci0100402},
doi = {10.1021/CI0100402},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EstradaPT01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FaulonS01,
author = {Jean{-}Loup Faulon and
Allen G. Sault},
title = {Stochastic Generator of Chemical Structure. 3. Reaction Network Generation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {894--908},
year = {2001},
url = {https://doi.org/10.1021/ci000029m},
doi = {10.1021/CI000029M},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FaulonS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeherS01,
author = {Miklos Feher and
Jonathan M. Schmidt},
title = {Metric and Multidimensional Scaling: Efficient Tools for Clustering
Molecular Conformations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {346--353},
year = {2001},
url = {https://doi.org/10.1021/ci000112\%2B},
doi = {10.1021/CI000112\%2B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeherS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeustonMCNK01,
author = {Bradley P. Feuston and
Michael D. Miller and
J. Christopher Culberson and
Robert B. Nachbar and
Simon K. Kearsley},
title = {Comparison of Knowledge-Based and Distance Geometry Approaches for
Generation of Molecular Conformations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {754--763},
year = {2001},
url = {https://doi.org/10.1021/ci000464g},
doi = {10.1021/CI000464G},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeustonMCNK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FowlerR01,
author = {Patrick W. Fowler and
Kevin M. Rogers},
title = {Spiral Codes and Goldberg Representations of Icosahedral Fullerenes
and Octahedral Analogues},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {108--111},
year = {2001},
url = {https://doi.org/10.1021/ci9901486},
doi = {10.1021/CI9901486},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FowlerR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GakhB01,
author = {Andrei A. Gakh and
Michael N. Burnett},
title = {Modular Chemical Descriptor Language {(MCDL):} Composition, Connectivity,
and Supplementary Modules},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1494--1499},
year = {2001},
url = {https://doi.org/10.1021/ci000108y},
doi = {10.1021/CI000108Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GakhB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gao01,
author = {Hua Gao},
title = {Application of {BCUT} Metrics and Genetic Algorithm in Binary {QSAR}
Analysis},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {402--407},
year = {2001},
url = {https://doi.org/10.1021/ci000306p},
doi = {10.1021/CI000306P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Gao01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GkoutosKR01,
author = {Georgios V. Gkoutos and
Philip R. Kenway and
Henry S. Rzepa},
title = {JChemTidy: {A} Tool for Converting Chemical Web Document Collections
to an {XHTML} Representation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {253--258},
year = {2001},
url = {https://doi.org/10.1021/ci000396y},
doi = {10.1021/CI000396Y},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GkoutosKR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GkoutosMRW01,
author = {Georgios V. Gkoutos and
Peter Murray{-}Rust and
Henry S. Rzepa and
Michael Wright},
title = {Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic
Chemical Web of Trust},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1124--1130},
year = {2001},
url = {https://doi.org/10.1021/ci000406v},
doi = {10.1021/CI000406V},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GkoutosMRW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoddenB01,
author = {Jeffrey W. Godden and
J{\"{u}}rgen Bajorath},
title = {Differential Shannon Entropy as a Sensitive Measure of Differences
in Database Variability of Molecular Descriptors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1060--1066},
year = {2001},
url = {https://doi.org/10.1021/ci0102867},
doi = {10.1021/CI0102867},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoddenB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GohdaOIEJ01,
author = {Keigo Gohda and
Daisaku Ohta and
Genji Iwasaki and
Peter Ertl and
Olivier Jacob},
title = {Computational Modeling of a Binding Conformation of the Intermediate
L-Histidinal to Histidinol Dehydrogenase},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {196--201},
year = {2001},
url = {https://doi.org/10.1021/ci000332n},
doi = {10.1021/CI000332N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GohdaOIEJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolbraikhBT01,
author = {Alexander Golbraikh and
Danail Bonchev and
Alexander Tropsha},
title = {Novel Chirality Descriptors Derived from Molecular Topology},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {147--158},
year = {2001},
url = {https://doi.org/10.1021/ci000082a},
doi = {10.1021/CI000082A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GolbraikhBT01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrahamJC01,
author = {Edward T. Graham and
Stephen P. Jacober and
Mario G. Cardozo},
title = {A Novel Frequency Distribution Selection Method for Efficient Plate
Layout of a Diverse Combinatorial Library},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1508--1516},
year = {2001},
url = {https://doi.org/10.1021/ci0100393},
doi = {10.1021/CI0100393},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GrahamJC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoZ01,
author = {Xiaofeng Guo and
Fuji Zhang},
title = {k-Resonant Benzenoid Systems and k-Cycle Resonant Graphs},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {480--483},
year = {2001},
url = {https://doi.org/10.1021/ci000080q},
doi = {10.1021/CI000080Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuoZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gustafsson01,
author = {Mats G. Gustafsson},
title = {A Probabilistic Derivation of the Partial Least-Squares Algorithm},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {288--294},
year = {2001},
url = {https://doi.org/10.1021/ci0003909},
doi = {10.1021/CI0003909},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Gustafsson01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GutmanRR01,
author = {Ivan Gutman and
Christoph R{\"{u}}cker and
Gerta R{\"{u}}cker},
title = {On Walks in Molecular Graphs},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {739--745},
year = {2001},
url = {https://doi.org/10.1021/ci000149u},
doi = {10.1021/CI000149U},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GutmanRR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GutmanV01,
author = {Ivan Gutman and
Dusica Vidovic},
title = {Quest for Molecular Graphs with Maximal Energy: {A} Computer Experiment},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1002--1005},
year = {2001},
url = {https://doi.org/10.1021/ci000164z},
doi = {10.1021/CI000164Z},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GutmanV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HannLH01,
author = {Michael M. Hann and
Andrew R. Leach and
Gavin Harper},
title = {Molecular Complexity and Its Impact on the Probability of Finding
Leads for Drug Discovery},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {856--864},
year = {2001},
url = {https://doi.org/10.1021/ci000403i},
doi = {10.1021/CI000403I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HannLH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HannongbuaNLPW01,
author = {Supa Hannongbua and
Kanda Nivesanond and
Luckhana Lawtrakul and
Pornpan Pungpo and
Peter Wolschann},
title = {3D-Quantitative Structure-Activity Relationships of {HEPT} Derivatives
as {HIV-1} Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {848--855},
year = {2001},
url = {https://doi.org/10.1021/ci0001278},
doi = {10.1021/CI0001278},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HannongbuaNLPW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarperBGGL01,
author = {Gavin Harper and
John Bradshaw and
John C. Gittins and
Darren V. S. Green and
Andrew R. Leach},
title = {Prediction of Biological Activity for High-Throughput Screening Using
Binary Kernel Discrimination},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1295--1300},
year = {2001},
url = {https://doi.org/10.1021/ci000397q},
doi = {10.1021/CI000397Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HarperBGGL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HawkinsBS01,
author = {Douglas M. Hawkins and
Subhash C. Basak and
Xiaofang Shi},
title = {{QSAR} with Few Compounds and Many Features},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {663--670},
year = {2001},
url = {https://doi.org/10.1021/ci0001177},
doi = {10.1021/CI0001177},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HawkinsBS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeYZX01,
author = {Min He and
Xinjian Yan and
Jiaju Zhou and
Guirong Xie},
title = {Traditional Chinese Medicine Database and Application on the Web},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {273--277},
year = {2001},
url = {https://doi.org/10.1021/ci0003101},
doi = {10.1021/CI0003101},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeYZX01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HefferlinM01,
author = {Ray A. Hefferlin and
Myla Thomas Matus},
title = {Molecular Similarity for Small Species: Refining the Isoelectronic
Index},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {484--494},
year = {2001},
url = {https://doi.org/10.1021/ci000070p},
doi = {10.1021/CI000070P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HefferlinM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HervasTS01,
author = {C{\'{e}}sar Herv{\'{a}}s and
Roc{\'{\i}}o Toledo and
Manuel Silva},
title = {Use of Pruned Computational Neural Networks for Processing the Response
of Oscillating Chemical Reactions with a View to Analyzing Nonlinear
Multicomponent Mixtures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1083--1092},
year = {2001},
url = {https://doi.org/10.1021/ci010012j},
doi = {10.1021/CI010012J},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HervasTS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HosoyaIMA01,
author = {Haruo Hosoya and
Sayaka Iwata and
Minako Murokoshi and
Michiko Atsumi},
title = {Graph-Theoretical Analysis of Tunneling Electron Transfer in Large
Polycyclic Aromatic Hydrocarbon Networks},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {512--516},
year = {2001},
url = {https://doi.org/10.1021/ci0000732},
doi = {10.1021/CI0000732},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HosoyaIMA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Huuskonen01,
author = {Jarmo Huuskonen},
title = {{QSAR} Modeling with the Electrotopological State: {TIBO} Derivatives},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {425--429},
year = {2001},
url = {https://doi.org/10.1021/ci0001435},
doi = {10.1021/CI0001435},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Huuskonen01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ignatz-HooverPKK01,
author = {Frederick Ignatz{-}Hoover and
Ruslan Petrukhin and
Mati Karelson and
Alan R. Katritzky},
title = {{QSRR} Correlation of Free-Radical Polymerization Chain-Transfer Constants
for Styrene},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {295--299},
year = {2001},
url = {https://doi.org/10.1021/ci0000528},
doi = {10.1021/CI0000528},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Ignatz-HooverPKK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IvanciucIKSB01,
author = {Ovidiu Ivanciuc and
Teodora Ivanciuc and
Douglas J. Klein and
William A. Seitz and
Alexandru T. Balaban},
title = {Wiener Index Extension by Counting Even/Odd Graph Distances},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {536--549},
year = {2001},
url = {https://doi.org/10.1021/ci000086f},
doi = {10.1021/CI000086F},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IvanciucIKSB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IzrailevA01,
author = {Sergei Izrailev and
Dimitris K. Agrafiotis},
title = {A Novel Method for Building Regression Tree Models for {QSAR} Based
on Artificial Ant Colony Systems},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {176--180},
year = {2001},
url = {https://doi.org/10.1021/ci000336s},
doi = {10.1021/CI000336S},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IzrailevA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JrgensenP01,
author = {Anne Marie Munk Jrgensen and
Jan T. Pedersen},
title = {Structural Diversity of Small Molecule Libraries},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {338--345},
year = {2001},
url = {https://doi.org/10.1021/ci000111h},
doi = {10.1021/CI000111H},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JrgensenP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyPJK01,
author = {Alan R. Katritzky and
Ruslan Petrukhin and
Ritu Jain and
Mati Karelson},
title = {{QSPR} Analysis of Flash Points},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1521--1530},
year = {2001},
url = {https://doi.org/10.1021/ci010043e},
doi = {10.1021/CI010043E},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyPJK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyPPK01,
author = {Alan R. Katritzky and
Subbu Perumal and
Ruslan Petrukhin and
Erich Kleinpeter},
title = {CODESSA-Based Theoretical {QSPR} Model for Hydantoin {HPLC-RT} Lipophilicities},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {569--574},
year = {2001},
url = {https://doi.org/10.1021/ci000099t},
doi = {10.1021/CI000099T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyPPK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyPTBBKM01,
author = {Alan R. Katritzky and
Ruslan Petrukhin and
Douglas B. Tatham and
Subhash C. Basak and
Emilio Benfenati and
Mati Karelson and
Uko Maran},
title = {Interpretation of Quantitative Structure-Property and -Activity Relationships},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {679--685},
year = {2001},
url = {https://doi.org/10.1021/ci000134w},
doi = {10.1021/CI000134W},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyPTBBKM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyTM01,
author = {Alan R. Katritzky and
Douglas B. Tatham and
Uko Maran},
title = {Correlation of the Solubilities of Gases and Vapors in Methanol and
Ethanol with Their Molecular Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {358--363},
year = {2001},
url = {https://doi.org/10.1021/ci000124v},
doi = {10.1021/CI000124V},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyTM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyTM01a,
author = {Alan R. Katritzky and
Douglas B. Tatham and
Uko Maran},
title = {Theoretical Descriptors for the Correlation of Aquatic Toxicity of
Environmental Pollutants by Quantitative Structure-Toxicity Relationships},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1162--1176},
year = {2001},
url = {https://doi.org/10.1021/ci010011r},
doi = {10.1021/CI010011R},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyTM01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KauffmanJ01,
author = {Gregory W. Kauffman and
Peter C. Jurs},
title = {Prediction of Surface Tension, Viscosity, and Thermal Conductivity
for Common Organic Solvents Using Quantitative Structure-Property
Relationships},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {408--418},
year = {2001},
url = {https://doi.org/10.1021/ci000139t},
doi = {10.1021/CI000139T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KauffmanJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KauffmanJ01a,
author = {Gregory W. Kauffman and
Peter C. Jurs},
title = {{QSAR} and k-Nearest Neighbor Classification Analysis of Selective
Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1553--1560},
year = {2001},
url = {https://doi.org/10.1021/ci010073h},
doi = {10.1021/CI010073H},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KauffmanJ01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KeseruM01,
author = {Gy{\"{o}}rgy M. Keser{\"{u}} and
L{\'{a}}szl{\'{o}} Moln{\'{a}}r},
title = {High-Throughput Prediction of Blood-Brain Partitioning: {A} Thermodynamic
Approach},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {120--128},
year = {2001},
url = {https://doi.org/10.1021/ci000043z},
doi = {10.1021/CI000043Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KeseruM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhadikarKA01,
author = {Padmakar V. Khadikar and
Sneha Karmarkar and
Vijay K. Agrawal},
title = {A Novel {PI} Index and Its Applications to {QSPR/QSAR} Studies},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {934--949},
year = {2001},
url = {https://doi.org/10.1021/ci0003092},
doi = {10.1021/CI0003092},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhadikarKA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/King01,
author = {R. B. King},
title = {Aromaticity in Transition Metal Oxide Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {517--526},
year = {2001},
url = {https://doi.org/10.1021/ci000074u},
doi = {10.1021/CI000074U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/King01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlopmanZ01,
author = {Gilles Klopman and
Hao Zhu},
title = {Estimation of the Aqueous Solubility of Organic Molecules by the Group
Contribution Approach},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {439--445},
year = {2001},
url = {https://doi.org/10.1021/ci000152d},
doi = {10.1021/CI000152D},
timestamp = {Fri, 10 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlopmanZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlopmanZ01a,
author = {Gilles Klopman and
Hao Zhu},
title = {Estimation of the Aqueous Solubility of Organic Molecules by the Group
Contribution Approach, J. Chem. Inf. Comput. Sci. 41, 439-455 {(2001)}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1096--1097},
year = {2001},
url = {https://doi.org/10.1021/ci010048b},
doi = {10.1021/CI010048B},
timestamp = {Fri, 10 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlopmanZ01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Krauss01,
author = {Morris Krauss},
title = {Ab Initio Structure of the Active Site of Phosphotriesterase},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {8--17},
year = {2001},
url = {https://doi.org/10.1021/ci000046b},
doi = {10.1021/CI000046B},
timestamp = {Tue, 28 Mar 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Krauss01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Krogh-JespersenCKG01,
author = {Karsten Krogh{-}Jespersen and
Margaret Czerw and
Mira Kanzelberger and
Alan S. Goldman},
title = {{DFT/ECP} Study of {C-H} Activation by (PCP)Ir and (PCP)Ir(H)2 {(PCP}
= 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative
and Dissociative Pathways},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {56--63},
year = {2001},
url = {https://doi.org/10.1021/ci000061g},
doi = {10.1021/CI000061G},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Krogh-JespersenCKG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lipkus01,
author = {Alan H. Lipkus},
title = {Exploring Chemical Rings in a Simple Topological-Descriptor Space},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {430--438},
year = {2001},
url = {https://doi.org/10.1021/ci000144x},
doi = {10.1021/CI000144X},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lipkus01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Liu01,
author = {Yi{-}Ping Liu},
title = {Applications of Effective Core Potentials and Density Functional Theory
to the Spin States of Iron Porphyrin},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {22--29},
year = {2001},
url = {https://doi.org/10.1021/ci000051f},
doi = {10.1021/CI000051F},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Liu01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuS01,
author = {Ruifeng Liu and
Sung{-}Sau So},
title = {Development of Quantitative Structure-Property Relationship Models
for Early {ADME} Evaluation in Drug Discovery. 1. Aqueous Solubility},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1633--1639},
year = {2001},
url = {https://doi.org/10.1021/ci010289j},
doi = {10.1021/CI010289J},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuSS01,
author = {Ruifeng Liu and
Hongmao Sun and
Sung{-}Sau So},
title = {Development of Quantitative Structure-Property Relationship Models
for Early {ADME} Evaluation in Drug Discovery. 2. Blood-Brain Barrier
Penetration},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1623--1632},
year = {2001},
url = {https://doi.org/10.1021/ci010290i},
doi = {10.1021/CI010290I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuSS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuYLC01,
author = {Shu{-}Shen Liu and
Chun{-}Sheng Yin and
Zhi{-}Liang Li and
Shao{-}Xi Cai},
title = {{QSAR} Study of Steroid Benchmark and Dipeptides Based on {MEDV-13}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {321--329},
year = {2001},
url = {https://doi.org/10.1021/ci0003350},
doi = {10.1021/CI0003350},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuYLC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuiLNT01,
author = {Bono Lui and
Istv{\'{a}}n Lukovits and
Sonja Nikolic and
Nenad Trinajstic},
title = {Distance-Related Indexes in the Quantitative Structure-Property Relationship
Modeling},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {527--535},
year = {2001},
url = {https://doi.org/10.1021/ci0000777},
doi = {10.1021/CI0000777},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuiLNT01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LukovitsL01,
author = {Istv{\'{a}}n Lukovits and
Wolfgang Linert},
title = {A Topological Account of Chirality},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1517--1520},
year = {2001},
url = {https://doi.org/10.1021/ci0100346},
doi = {10.1021/CI0100346},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LukovitsL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MacCuishNM01,
author = {John MacCuish and
Christos A. Nicolaou and
Norah E. MacCuish},
title = {Ties in Proximity and Clustering Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {134--146},
year = {2001},
url = {https://doi.org/10.1021/ci000069q},
doi = {10.1021/CI000069Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MacCuishNM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MagallanesSM01,
author = {Jorge F. Magallanes and
Patricia Smichowski and
Julieta Marrero},
title = {Optimization and Empirical Modeling of {HG-ICP-AES} Analytical Technique
through Artificial Neural Networks},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {824--829},
year = {2001},
url = {https://doi.org/10.1021/ci000337k},
doi = {10.1021/CI000337K},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MagallanesSM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MakhijaK01,
author = {Mahindra T. Makhija and
Vithal M. Kulkarni},
title = {Eigen Value Analysis of {HIV-1} Integrase Inhibitors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1569--1577},
year = {2001},
url = {https://doi.org/10.1021/ci0001334},
doi = {10.1021/CI0001334},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MakhijaK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Marino01,
author = {Maria M. Marino},
title = {Relativistic Pseudopotentional Incorporating Core/Valence Polarization
and Nonlocal Effects},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {64--76},
year = {2001},
url = {https://doi.org/10.1021/ci0000676},
doi = {10.1021/CI0000676},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Marino01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarkoviMM01,
author = {Svetlana Markovic and
Zoran Markovic and
Robert I. McCrindle},
title = {Spectral Moments of Phenylenes},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {112--119},
year = {2001},
url = {https://doi.org/10.1021/ci000013w},
doi = {10.1021/CI000013W},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarkoviMM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaronTPA01,
author = {Laurent Maron and
Christian Teichteil and
Romuald Poteau and
Fabienne Alary},
title = {Recent Progress in Atomic and Chemical Group Effective Potentials},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {43--49},
year = {2001},
url = {https://doi.org/10.1021/ci000054s},
doi = {10.1021/CI000054S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaronTPA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Masunov01,
author = {Art{\"{e}}m E. Masunov},
title = {ACD/I-Lab 4.5: An Internet Service Review},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1093--1095},
year = {2001},
url = {https://doi.org/10.1021/ci010400l},
doi = {10.1021/CI010400L},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Masunov01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MawH01,
author = {Hlaing Hlaing Maw and
Lowell H. Hall},
title = {E-State Modeling of Corticosteroids Binding AffinityValidation of
Model for Small Data Set},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1248--1254},
year = {2001},
url = {https://doi.org/10.1021/ci010037i},
doi = {10.1021/CI010037I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MawH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McElroyJ01,
author = {Nathan R. McElroy and
Peter C. Jurs},
title = {Prediction of Aqueous Solubility of Heteroatom-Containing Organic
Compounds from Molecular Structure},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1237--1247},
year = {2001},
url = {https://doi.org/10.1021/ci010035y},
doi = {10.1021/CI010035Y},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McElroyJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McFarlandABR01,
author = {James W. McFarland and
Alex Avdeef and
Cynthia M. Berger and
Oleg A. Raevsky},
title = {Estimating the Water Solubilities of Crystalline Compounds from Their
Chemical Structures Alone},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1355--1359},
year = {2001},
url = {https://doi.org/10.1021/ci0102822},
doi = {10.1021/CI0102822},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McFarlandABR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeilerW01,
author = {Jens Meiler and
Martin Will},
title = {Automated Structure Elucidation of Organic Molecules from 13C {NMR}
Spectra Using Genetic Algorithms and Neural Networks},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1535--1546},
year = {2001},
url = {https://doi.org/10.1021/ci0102970},
doi = {10.1021/CI0102970},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeilerW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MicheliSSB01,
author = {Alessio Micheli and
Alessandro Sperduti and
Antonina Starita and
Anna Maria Bianucci},
title = {Analysis of the Internal Representations Developed by Neural Networks
for Structures Applied to Quantitative Structure-Activity Relationship
Studies of Benzodiazepines},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {202--218},
year = {2001},
url = {https://doi.org/10.1021/ci9903399},
doi = {10.1021/CI9903399},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MicheliSSB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Miller01,
author = {David W. Miller},
title = {Results of a New Classification Algorithm Combining {K} Nearest Neighbors
and Recursive Partitioning},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {168--175},
year = {2001},
url = {https://doi.org/10.1021/ci0003348},
doi = {10.1021/CI0003348},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Miller01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MishraGG01,
author = {Rama K. Mishra and
Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and
Jorge G{\'{a}}lvez},
title = {Getting Discriminant Functions of Antibacterial Activity from Physicochemical
and Topological Parameters},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {387--393},
year = {2001},
url = {https://doi.org/10.1021/ci000303c},
doi = {10.1021/CI000303C},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MishraGG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Mitchell01,
author = {John B. O. Mitchell},
title = {The Relationship between the Sequence Identities of Alpha Helical
Proteins in the {PDB} and the Molecular Similarities of Their Ligands},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1617--1622},
year = {2001},
url = {https://doi.org/10.1021/ci010364q},
doi = {10.1021/CI010364Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Mitchell01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MlinsekNHS01,
author = {Gregor Mlinsek and
Marjana Novic and
Milan Hodoscek and
Tomaz Solmajer},
title = {Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum
Chemical and Artificial Intelligence Methods Based on X-ray Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1286--1294},
year = {2001},
url = {https://doi.org/10.1021/ci000162e},
doi = {10.1021/CI000162E},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MlinsekNHS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Murcia-SolerPNSGCG01,
author = {Miguel Murcia{-}Soler and
Facundo P{\'{e}}rez{-}Gim{\'{e}}nez and
Ricardo Nalda{-}Molina and
M. Teresa Salabert{-}Salvador and
Francisco J. Garc{\'{\i}}a{-}March and
Rosa Ana Cerc{\'{o}}s{-}del{-}Pozo and
Teresa M. Garrigues},
title = {{QSAR} Analysis of Hypoglycemic Agents Using the Topological Indices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1345--1354},
year = {2001},
url = {https://doi.org/10.1021/ci010281\%2B},
doi = {10.1021/CI010281\%2B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Murcia-SolerPNSGCG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Murray-RustR01,
author = {Peter Murray{-}Rust and
Henry S. Rzepa},
title = {Chemical Markup, {XML} and the World-Wide Web. 2. Information Objects
and the {CMLDOM}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1113--1123},
year = {2001},
url = {https://doi.org/10.1021/ci000404a},
doi = {10.1021/CI000404A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Murray-RustR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OBrienP01,
author = {S. E. O'Brien and
Paul L. A. Popelier},
title = {Quantum Molecular Similarity. 3. {QTMS} Descriptors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {764--775},
year = {2001},
url = {https://doi.org/10.1021/ci0004661},
doi = {10.1021/CI0004661},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OBrienP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ObergBEE01,
author = {Kjell {\"{O}}berg and
Anders Berglund and
Ulf Edlund and
Bertil Eliasson},
title = {Prediction of Nonlinear Optical Responses of Organic Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {811--814},
year = {2001},
url = {https://doi.org/10.1021/ci000402q},
doi = {10.1021/CI000402Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ObergBEE01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OlenderR01,
author = {Roberto Olender and
Rakefet Rosenfeld},
title = {A Fast Algorithm for Searching for Molecules Containing a Pharmacophore
in Very Large Virtual Combinatorial Libraries},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {731--738},
year = {2001},
url = {https://doi.org/10.1021/ci000463o},
doi = {10.1021/CI000463O},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OlenderR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Onodera01,
author = {Natsuo Onodera},
title = {A Bibliometric Study on Chemical Information and Computer Sciences
Focusing on Literature of {JCICS}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {878--888},
year = {2001},
url = {https://doi.org/10.1021/ci010005v},
doi = {10.1021/CI010005V},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Onodera01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OpreaDTL01,
author = {Tudor I. Oprea and
Andrew M. Davis and
Simon J. Teague and
Paul D. Leeson},
title = {Is There a Difference between Leads and Drugs? {A} Historical Perspective},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1308--1315},
year = {2001},
url = {https://doi.org/10.1021/ci010366a},
doi = {10.1021/CI010366A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OpreaDTL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OuvrardBLE01,
author = {Carole Ouvrard and
Michel Berthelot and
Thierry Lamer and
Otto Exner},
title = {A Program for Linear Regression with a Common Point of Intersection:
The Isokinetic Relationship},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1141--1144},
year = {2001},
url = {https://doi.org/10.1021/ci000089s},
doi = {10.1021/CI000089S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OuvrardBLE01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pacios01,
author = {Luis Fern{\'{a}}ndez Pacios},
title = {Distinct Molecular Surfaces and Hydrophobicity of Amino Acid Residues
in Proteins},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1427--1435},
year = {2001},
url = {https://doi.org/10.1021/ci010369n},
doi = {10.1021/CI010369N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Pacios01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PatelC01,
author = {Hiren Patel and
Mark T. D. Cronin},
title = {A Novel Index for the Description of Molecular Linearity},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1228--1236},
year = {2001},
url = {https://doi.org/10.1021/ci0103673},
doi = {10.1021/CI0103673},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PatelC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PatelRRTK01,
author = {Shail Patel and
Jeremy Rabone and
Stephen Russell and
Jos Tissen and
Werner Klaffke},
title = {Iterated Reaction Graphs: Simulating Complex Maillard Reaction Pathways},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {926--933},
year = {2001},
url = {https://doi.org/10.1021/ci000399a},
doi = {10.1021/CI000399A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PatelRRTK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PetersonY01,
author = {Debra L. Peterson and
Samuel H. Yalkowsky},
title = {Comparison of Two Methods for Predicting Aqueous Solubility},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1531--1534},
year = {2001},
url = {https://doi.org/10.1021/ci010298s},
doi = {10.1021/CI010298S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PetersonY01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pogliani01,
author = {Lionello Pogliani},
title = {How Far Are Molecular Connectivity Descriptors from {IS} Molecular
Pseudoconnectivity Descriptors?},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {836--847},
year = {2001},
url = {https://doi.org/10.1021/ci000142c},
doi = {10.1021/CI000142C},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Pogliani01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RahmanILG01,
author = {G. M. Mizanur Rahman and
Thomas L. Isenhour and
Bret Larget and
Pamela D. Greenlaw},
title = {Statistical Analysis of {DOE} {EML} {QAP} Data from 1982 to 1998},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1099--1105},
year = {2001},
url = {https://doi.org/10.1021/ci0000934},
doi = {10.1021/CI0000934},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RahmanILG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RanJY01,
author = {Yingqing Ran and
Neera Jain and
Samuel H. Yalkowsky},
title = {Prediction of Aqueous Solubility of Organic Compounds by the General
Solubility Equation {(GSE)}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1208--1217},
year = {2001},
url = {https://doi.org/10.1021/ci010287z},
doi = {10.1021/CI010287Z},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RanJY01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RanY01,
author = {Yingqing Ran and
Samuel H. Yalkowsky},
title = {Prediction of Drug Solubility by the General Solubility Equation {(GSE)}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {354--357},
year = {2001},
url = {https://doi.org/10.1021/ci000338c},
doi = {10.1021/CI000338C},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RanY01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randi01,
author = {Milan Randic},
title = {Retro-Regression-Another Important Multivariate Regression Improvement},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {602--606},
year = {2001},
url = {https://doi.org/10.1021/ci000106d},
doi = {10.1021/CI000106D},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randi01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randi01a,
author = {Milan Randic},
title = {Novel Shape Descriptors for Molecular Graphs},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {607--613},
year = {2001},
url = {https://doi.org/10.1021/ci0001031},
doi = {10.1021/CI0001031},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randi01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randi01b,
author = {Milan Randic},
title = {Graph Valence Shells as Molecular Descriptors},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {627--630},
year = {2001},
url = {https://doi.org/10.1021/ci000121i},
doi = {10.1021/CI000121I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randi01b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randi01c,
author = {Milan Randic},
title = {Graph Theoretical Descriptors of Two-Dimensional Chirality with Possible
Extension to Three-Dimensional Chirality},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {639--649},
year = {2001},
url = {https://doi.org/10.1021/ci000115m},
doi = {10.1021/CI000115M},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randi01c.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randi01d,
author = {Milan Randic},
title = {On Graphical and Numerical Characterization of Proteomics Maps},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1330--1338},
year = {2001},
url = {https://doi.org/10.1021/ci000167b},
doi = {10.1021/CI000167B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randi01d.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiB01,
author = {Milan Randic and
Subhash C. Basak},
title = {Characterization of {DNA} Primary Sequences Based on the Average Distances
between Bases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {561--568},
year = {2001},
url = {https://doi.org/10.1021/ci0000981},
doi = {10.1021/CI0000981},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiB01a,
author = {Milan Randic and
Subhash C. Basak},
title = {On Use of the Variable Connectivity Index 1f in {QSAR:} Toxicity of
Aliphatic Ethers},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {614--618},
year = {2001},
url = {https://doi.org/10.1021/ci000114u},
doi = {10.1021/CI000114U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiB01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiB01b,
author = {Milan Randic and
Subhash C. Basak},
title = {A New Descriptor for Structure-Property and Structure-Activity Correlations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {650--656},
year = {2001},
url = {https://doi.org/10.1021/ci000116e},
doi = {10.1021/CI000116E},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiB01b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiBB01,
author = {Milan Randic and
Alexandru T. Balaban and
Subhash C. Basak},
title = {On Structural Interpretation of Several Distance Related Topological
Indices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {593--601},
year = {2001},
url = {https://doi.org/10.1021/ci000105l},
doi = {10.1021/CI000105L},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiBB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiGB01,
author = {Milan Randic and
Xiaofeng Guo and
Subhash C. Basak},
title = {On the Characterization of {DNA} Primary Sequences by Triplet of Nucleic
Acid Bases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {619--626},
year = {2001},
url = {https://doi.org/10.1021/ci000120q},
doi = {10.1021/CI000120Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiGB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiP01,
author = {Milan Randic and
Matevz Pompe},
title = {The Variable Molecular Descriptors Based on Distance Related Matrices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {575--581},
year = {2001},
url = {https://doi.org/10.1021/ci0001029},
doi = {10.1021/CI0001029},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiP01a,
author = {Milan Randic and
Matevz Pompe},
title = {The Variable Connectivity Index 1f versus the Traditional Molecular
Descriptors: {A} Comparative Study of 1f Against Descriptors of {CODESSA}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {631--638},
year = {2001},
url = {https://doi.org/10.1021/ci000119r},
doi = {10.1021/CI000119R},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiP01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiPL01,
author = {Milan Randic and
Dejan Plavsic and
Nella Lers},
title = {Variable Connectivity Index for Cycle-Containing Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {657--662},
year = {2001},
url = {https://doi.org/10.1021/ci000118z},
doi = {10.1021/CI000118Z},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiPL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiZ01,
author = {Milan Randic and
Jure Zupan},
title = {On Interpretation of Well-Known Topological Indices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {550--560},
year = {2001},
url = {https://doi.org/10.1021/ci000095o},
doi = {10.1021/CI000095O},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RandiZN01,
author = {Milan Randic and
Jure Zupan and
Marjana Novic},
title = {On 3-D Graphical Representation of Proteomics Maps and Their Numerical
Characterization},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1339--1344},
year = {2001},
url = {https://doi.org/10.1021/ci0001684},
doi = {10.1021/CI0001684},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RandiZN01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaviHHD01,
author = {Malini Ravi and
Anton J. Hopfinger and
Robert E. Hormann and
Laurence Dinan},
title = {4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA
Modeling},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1587--1604},
year = {2001},
url = {https://doi.org/10.1021/ci010076u},
doi = {10.1021/CI010076U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaviHHD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReijmersWB01,
author = {Theo H. Reijmers and
Ron Wehrens and
Lutgarde M. C. Buydens},
title = {The Influence of Different Structure Representations on the Clustering
of an {RNA} Nucleotides Data Set},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1388--1394},
year = {2001},
url = {https://doi.org/10.1021/ci0103626},
doi = {10.1021/CI0103626},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ReijmersWB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReynoldsTPDCEZ01,
author = {Charles H. Reynolds and
Alexander Tropsha and
Lori B. Pfahler and
Ross Druker and
Subhas Chakravorty and
G. Ethiraj and
Weifan Zheng},
title = {Diversity and Coverage of Structural Sublibraries Selected Using the
{SAGE} and {SCA} Algorithms},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1470--1477},
year = {2001},
url = {https://doi.org/10.1021/ci010041u},
doi = {10.1021/CI010041U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ReynoldsTPDCEZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rucker01,
author = {Gerta R{\"{u}}cker},
title = {On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular
Substructures {[J.} Chem. Inf. Comput. Sci. 41, 314-320 {(2001)]}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {865},
year = {2001},
url = {https://doi.org/10.1021/ci0100245},
doi = {10.1021/CI0100245},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Rucker01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rucker01a,
author = {Alexandru T. Balaban and
Christoph R{\"{u}}cker},
title = {Using Protochirons for Three-Dimensional Coding of Certain Chemical
Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1145--1149},
year = {2001},
url = {https://doi.org/10.1021/ci0001381},
doi = {10.1021/CI0001381},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Rucker01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuckerR01,
author = {Gerta R{\"{u}}cker and
Christoph R{\"{u}}cker},
title = {On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular
Substructures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {314--320},
year = {2001},
url = {https://doi.org/10.1021/ci000092b},
doi = {10.1021/CI000092B},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuckerR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuckerR01a,
author = {Gerta R{\"{u}}cker and
Christoph R{\"{u}}cker},
title = {Substructure, Subgraph, and Walk Counts as Measures of the Complexity
of Graphs and Molecules},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1457--1462},
year = {2001},
url = {https://doi.org/10.1021/ci0100548},
doi = {10.1021/CI0100548},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuckerR01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RughooputhR01,
author = {S. D. D. V. Rughooputh and
Harry C. S. Rughooputh},
title = {Neural Network Based Chemical Structure Indexing},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {713--717},
year = {2001},
url = {https://doi.org/10.1021/ci000394d},
doi = {10.1021/CI000394D},
timestamp = {Thu, 16 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RughooputhR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuizEGG01,
author = {Irene Luque Ruiz and
Enrique L{\'{o}}pez Espinosa and
Gonzalo Cerruela Garc{\'{\i}}a and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Design and Development of Computer-Aided Chemical Systems: Virtual
Labs for Teaching Chemical Experiments in Undergraduate and Graduate
Courses},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1075--1082},
year = {2001},
url = {https://doi.org/10.1021/ci010015w},
doi = {10.1021/CI010015W},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuizEGG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuizPG01,
author = {Irene Luque Ruiz and
Carlos Mart{\'{\i}}nez Pedrajas and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Solving Incomplete Inorganic Chemical Systems through a Fuzzy Knowledge
Frame},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {83--99},
year = {2001},
url = {https://doi.org/10.1021/ci0000124},
doi = {10.1021/CI0000124},
timestamp = {Fri, 28 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RuizPG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatohKFN01,
author = {Hiroko Satoh and
Hiroyuki Koshino and
Kimito Funatsu and
Tadashi Nakata},
title = {Representation of Molecular Configurations by {CAST} Coding Method},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1106--1112},
year = {2001},
url = {https://doi.org/10.1021/ci000136g},
doi = {10.1021/CI000136G},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SatohKFN01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ScholtzovaNP01,
author = {Eva Scholtzov{\'{a}} and
Ladislav Turi Nagy and
Karol Putyera},
title = {Modeling of Nontraditional Structures of Carbon},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {451--456},
year = {2001},
url = {https://doi.org/10.1021/ci0001132},
doi = {10.1021/CI0001132},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ScholtzovaNP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanSFK01,
author = {Robert P. Sheridan and
Suresh B. Singh and
Eugene M. Fluder and
Simon K. Kearsley},
title = {Protocols for Bridging the Peptide to Nonpeptide Gap in Topological
Similarity Searches},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1395--1406},
year = {2001},
url = {https://doi.org/10.1021/ci0100144},
doi = {10.1021/CI0100144},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanSFK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShiFTWPBBDMS01,
author = {Leming M. Shi and
Hong Fang and
Weida Tong and
Jie Wu and
Roger Perkins and
Robert M. Blair and
William S. Branham and
Stacey L. Dial and
Carrie L. Moland and
Daniel M. Sheehan},
title = {{QSAR} Models Using a Large Diverse Set of Estrogens},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {186--195},
year = {2001},
url = {https://doi.org/10.1021/ci000066d},
doi = {10.1021/CI000066D},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShiFTWPBBDMS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Simos01,
author = {Tom E. Simos},
title = {A Dissipative Exponentially-Fitted Method for the Numerical Solution
of the Schr{\"{o}}dinger Equation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {909--917},
year = {2001},
url = {https://doi.org/10.1021/ci000044r},
doi = {10.1021/CI000044R},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Simos01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SivaramanSRN01,
author = {N. Sivaraman and
T. G. Srinivasan and
P. R. Vasudeva Rao and
R. Natarajan},
title = {{QSPR} Modeling for Solubility of Fullerene {(C60)} in Organic Solvents},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1067--1074},
year = {2001},
url = {https://doi.org/10.1021/ci010003a},
doi = {10.1021/CI010003A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SivaramanSRN01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithCS01,
author = {S. K. Smith and
Jamieson M. Cobleigh and
V. Svetnik},
title = {Evaluation of a 1H-13C {NMR} Spectral Library},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1463--1469},
year = {2001},
url = {https://doi.org/10.1021/ci010324m},
doi = {10.1021/CI010324M},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SmithCS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Steinbeck01,
author = {Christoph Steinbeck},
title = {{SENECA:} {A} Platform-Independent, Distributed, and Parallel System
for Computer-Assisted Structure Elucidation in Organic Chemistry},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1500--1507},
year = {2001},
url = {https://doi.org/10.1021/ci000407n},
doi = {10.1021/CI000407N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Steinbeck01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Suzuki01,
author = {Takahiro Suzuki},
title = {A Nonlinear Group Contribution Method for Predicting the Free Energies
of Inclusion Complexation of Organic Molecules with - and -Cyclodextrins},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1266--1273},
year = {2001},
url = {https://doi.org/10.1021/ci010295f},
doi = {10.1021/CI010295F},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Suzuki01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuzukiES01,
author = {Takahiro Suzuki and
Ralf{-}Uwe Ebert and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Application of Neural Networks to Modeling and Estimating Temperature-Dependent
Liquid Viscosity of Organic Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {776--790},
year = {2001},
url = {https://doi.org/10.1021/ci000154y},
doi = {10.1021/CI000154Y},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SuzukiES01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuzukiIIS01,
author = {Takahiro Suzuki and
Kunihito Ide and
Masaru Ishida and
S. Shapiro},
title = {Classification of Environmental Estrogens by Physicochemical Properties
Using Principal Component Analysis and Hierarchical Cluster Analysis},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {718--726},
year = {2001},
url = {https://doi.org/10.1021/ci000333f},
doi = {10.1021/CI000333F},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SuzukiIIS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoTKV01,
author = {Igor V. Tetko and
Vsevolod Yu. Tanchuk and
Tamara N. Kasheva and
Alessandro E. P. Villa},
title = {Internet Software for the Calculation of the Lipophilicity and Aqueous
Solubility of Chemical Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {246--252},
year = {2001},
url = {https://doi.org/10.1021/ci000393l},
doi = {10.1021/CI000393L},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TetkoTKV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoTKV01a,
author = {Igor V. Tetko and
Vsevolod Yu. Tanchuk and
Tamara N. Kasheva and
Alessandro E. P. Villa},
title = {Estimation of Aqueous Solubility of Chemical Compounds Using E-State
Indices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1488--1493},
year = {2001},
url = {https://doi.org/10.1021/ci000392t},
doi = {10.1021/CI000392T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TetkoTKV01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TetkoTV01,
author = {Igor V. Tetko and
Vsevolod Yu. Tanchuk and
Alessandro E. P. Villa},
title = {Prediction of n-Octanol/Water Partition Coefficients from {PHYSPROP}
Database Using Artificial Neural Networks and E-State Indices},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1407--1421},
year = {2001},
url = {https://doi.org/10.1021/ci010368v},
doi = {10.1021/CI010368V},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TetkoTV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TomoviG01,
author = {Zeljko Tomovi{\c{c}} and
Ivan Gutman},
title = {Modeling Boiling Points of Cycloalkanes by Means of Iterated Line
Graph Sequences},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1041--1045},
year = {2001},
url = {https://doi.org/10.1021/ci010006n},
doi = {10.1021/CI010006N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TomoviG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TusnadyS01,
author = {G{\'{a}}bor E. Tusn{\'{a}}dy and
Istv{\'{a}}n Simon},
title = {Topology of Membrane Proteins},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {364--368},
year = {2001},
url = {https://doi.org/10.1021/ci0001280},
doi = {10.1021/CI0001280},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TusnadyS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VCT01,
author = {Marcela Ni{\~{n}}o V. and
Edgar Eduardo Daza C. and
Myriam Tello},
title = {A Criteria To Classify Biological Activity of Benzimidazoles from
a Model of Structural Similarity},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {495--504},
year = {2001},
url = {https://doi.org/10.1021/ci000071h},
doi = {10.1021/CI000071H},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VCT01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VaissiereFD01,
author = {Benoit de La Vaissi{\`{e}}re and
Patrick W. Fowler and
Michel Deza},
title = {Codes in Platonic, Archimedean, Catalan, and Related Polyhedra: {A}
Model for Maximum Addition Patterns in Chemical Cages},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {376--386},
year = {2001},
url = {https://doi.org/10.1021/ci000129s},
doi = {10.1021/CI000129S},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VaissiereFD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Viki-TopiP01,
author = {Draen Viki{-}Topi and
Ljupco Pejov},
title = {On the Choice of Optimal Methodology for Calculation of 13C and 1H
{NMR} Isotropic Chemical Shifts in Cagelike Systems. Case Studies
of Adamantane, 2-Adamantanone, and 2, 4-Methano-2, 4-dehydroadamantane},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1478--1487},
year = {2001},
url = {https://doi.org/10.1021/ci010042m},
doi = {10.1021/CI010042M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Viki-TopiP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ViswanadhanMBW01,
author = {Vellarkad N. Viswanadhan and
Geoffrey A. Mueller and
Subhash C. Basak and
John N. Weinstein},
title = {Comparison of a Neural Net-Based {QSAR} Algorithm {(PCANN)} with Hologram-
and Multiple Linear Regression-Based {QSAR} Approaches: Application
to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {505--511},
year = {2001},
url = {https://doi.org/10.1021/ci000072\%2B},
doi = {10.1021/CI000072\%2B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ViswanadhanMBW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ViterboBBA01,
author = {V. C. Viterbo and
Jo{\~{a}}o Pedro Braga and
Anelise P. Braga and
Marcelo Barros de Almeida},
title = {Inversion of Simulated Positron Annihilation Lifetime Spectrum Using
a Neural Network},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {309--313},
year = {2001},
url = {https://doi.org/10.1021/ci0000833},
doi = {10.1021/CI0000833},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ViterboBBA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VoigtBWN01,
author = {Johannes H. Voigt and
Bruno Bienfait and
Shaomeng Wang and
Marc C. Nicklaus},
title = {Comparison of the {NCI} Open Database with Seven Large Chemical Structural
Databases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {702--712},
year = {2001},
url = {https://doi.org/10.1021/ci000150t},
doi = {10.1021/CI000150T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VoigtBWN01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VranjeAK01,
author = {L. Vranje and
Antunovi and
S. Kili},
title = {Helium 4 Dimer in Nanotubes},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1028--1031},
year = {2001},
url = {https://doi.org/10.1021/ci010001q},
doi = {10.1021/CI010001Q},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VranjeAK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WagnerKMBD01,
author = {Nicole L. Wagner and
Jennifer M. Kloss and
Kristen L. Murphy and
Dennis W. Bennett and
David A. Dixon},
title = {A Computational Study of the Effectiveness of the Frontier Molecular
Orbital Formalism in Predicting Conformational Isomerism in (p-RC6H4NC)2W(dppe)2},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {50--55},
year = {2001},
url = {https://doi.org/10.1021/ci000059p},
doi = {10.1021/CI000059P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WagnerKMBD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Wang01,
author = {J. Chen and
X. Z. Wang},
title = {A New Approach to Near-Infrared Spectral Data Analysis Using Independent
Component Analysis},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {992--1001},
year = {2001},
url = {https://doi.org/10.1021/ci0004053},
doi = {10.1021/CI0004053},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Wang01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangW01,
author = {Renxiao Wang and
Shaomeng Wang},
title = {How Does Consensus Scoring Work for Virtual Library Screening? An
Idealized Computer Experiment},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1422--1426},
year = {2001},
url = {https://doi.org/10.1021/ci010025x},
doi = {10.1021/CI010025X},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WildmanC01,
author = {Scott A. Wildman and
Gordon M. Crippen},
title = {Evaluation of Ligand Overlap by Atomic Parameters},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {446--450},
year = {2001},
url = {https://doi.org/10.1021/ci0000880},
doi = {10.1021/CI0000880},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WildmanC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuJ01,
author = {Yong{-}Jin Xu and
Mark Johnson},
title = {Algorithm for Naming Molecular Equivalence Classes Represented by
Labeled Pseudographs},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {1},
pages = {181--185},
year = {2001},
url = {https://doi.org/10.1021/ci0003911},
doi = {10.1021/CI0003911},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueSGB01,
author = {Ling Xue and
Florence L. Stahura and
Jeffrey W. Godden and
J{\"{u}}rgen Bajorath},
title = {Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously
Recognized Only by Three-Dimensional Pharmacophore-Based Methods},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {394--401},
year = {2001},
url = {https://doi.org/10.1021/ci000305x},
doi = {10.1021/CI000305X},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueSGB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueSGB01a,
author = {Ling Xue and
Florence L. Stahura and
Jeffrey W. Godden and
J{\"{u}}rgen Bajorath},
title = {Fingerprint Scaling Increases the Probability of Identifying Molecules
with Similar Activity in Virtual Screening Calculations},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {746--753},
year = {2001},
url = {https://doi.org/10.1021/ci000311t},
doi = {10.1021/CI000311T},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueSGB01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaffeC01,
author = {Denise Yaffe and
Yoram Cohen},
title = {Neural Network Based Temperature-Dependent Quantitative Structure
Property Relations (QSPRs) for Predicting Vapor Pressure of Hydrocarbons},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {3},
pages = {463--477},
year = {2001},
url = {https://doi.org/10.1021/ci000462w},
doi = {10.1021/CI000462W},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YaffeC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaffeCEAG01,
author = {Denise Yaffe and
Yoram Cohen and
Gabriela Espinosa and
Alex Arenas and
Francesc Giralt},
title = {A Fuzzy {ARTMAP} Based on Quantitative Structure-Property Relationships
(QSPRs) for Predicting Aqueous Solubility of Organic Compounds},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1177--1207},
year = {2001},
url = {https://doi.org/10.1021/ci010323u},
doi = {10.1021/CI010323U},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YaffeCEAG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoFDPYL01,
author = {Jianhua Yao and
Bo Tao Fan and
Jean{-}Pierre Doucet and
Annick Panaye and
Shengang Yuan and
Jianfeng Li},
title = {{SIRS-SS:} {A} System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum
Correlation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1046--1052},
year = {2001},
url = {https://doi.org/10.1021/ci010010z},
doi = {10.1021/CI010010Z},
timestamp = {Tue, 11 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YaoFDPYL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YasriH01,
author = {Aziz Yasri and
David Hartsough},
title = {Toward an Optimal Procedure for Variable Selection and {QSAR} Model
Building},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1218--1227},
year = {2001},
url = {https://doi.org/10.1021/ci010291a},
doi = {10.1021/CI010291A},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YasriH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZefirovP01,
author = {Nikolai S. Zefirov and
Vladimir A. Palyulin},
title = {{QSAR} for Boiling Points of "Small" Sulfides. Are the "High-Quality
Structure-Property-Activity Regressions" the Real High Quality {QSAR}
Models?},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1022--1027},
year = {2001},
url = {https://doi.org/10.1021/ci0001637},
doi = {10.1021/CI0001637},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZefirovP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuHCX01,
author = {Lili Zhu and
Tingjun Hou and
Lirong Chen and
Xiaojie Xu},
title = {3D {QSAR} Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore
Alignment},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {4},
pages = {1032--1040},
year = {2001},
url = {https://doi.org/10.1021/ci010002i},
doi = {10.1021/CI010002I},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuHCX01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/okiP01,
author = {Milan Oki and
Dejan Plavsic},
title = {{QSAR} Study of 1, 8-Naphthyridin-4-ones As Inhibitors of Photosystem
{II}},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {5},
pages = {1316--1321},
year = {2001},
url = {https://doi.org/10.1021/ci000155q},
doi = {10.1021/CI000155Q},
timestamp = {Tue, 04 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/okiP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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