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@article{DBLP:journals/jcheminf/AfzalMTBG15,
author = {Avid M. Afzal and
Hamse Y. Mussa and
Richard E. Turner and
Andreas Bender and
Robert C. Glen},
title = {A multi-label approach to target prediction taking ligand promiscuity
into account},
journal = {J. Cheminformatics},
volume = {7},
pages = {24:1--24:14},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0071-9},
doi = {10.1186/S13321-015-0071-9},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/AfzalMTBG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/AkhondiMWK15,
author = {Saber A. Akhondi and
Sorel Muresan and
Antony J. Williams and
Jan A. Kors},
title = {Ambiguity of non-systematic chemical identifiers within and between
small-molecule databases},
journal = {J. Cheminformatics},
volume = {7},
pages = {54:1--54:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0102-6},
doi = {10.1186/S13321-015-0102-6},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/AkhondiMWK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/AmaniSPYMBBCGGT15,
author = {Parisa Amani and
Todd Sneyd and
Sarah Preston and
Neil D. Young and
Lyndel Mason and
Ulla{-}Maja Bailey and
Jonathan B. Baell and
David Camp and
Robin B. Gasser and
Alain Dominique Gorse and
Paul Taylor and
Andreas Hofmann},
title = {A practical Java tool for small-molecule compound appraisal},
journal = {J. Cheminformatics},
volume = {7},
pages = {28:1--28:4},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0079-1},
doi = {10.1186/S13321-015-0079-1},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/AmaniSPYMBBCGGT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/AwaleJR15,
author = {Mahendra Awale and
Xian Jin and
Jean{-}Louis Reymond},
title = {Stereoselective virtual screening of the {ZINC} database using atom
pair 3D-fingerprints},
journal = {J. Cheminformatics},
volume = {7},
pages = {3},
year = {2015},
url = {https://doi.org/10.1186/s13321-014-0051-5},
doi = {10.1186/S13321-014-0051-5},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/AwaleJR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BajuszRH15,
author = {D{\'{a}}vid Bajusz and
Anita R{\'{a}}cz and
K{\'{a}}roly H{\'{e}}berger},
title = {Why is Tanimoto index an appropriate choice for fingerprint-based
similarity calculations?},
journal = {J. Cheminformatics},
volume = {7},
pages = {20:1--20:13},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0069-3},
doi = {10.1186/S13321-015-0069-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BajuszRH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BauerBCB15,
author = {Michael A. Bauer and
Daniel Berleant and
Andrew P. Cornell and
Robert E. Belford},
title = {WikiHyperGlossary {(WHG):} an information literacy technology for
chemistry documents},
journal = {J. Cheminformatics},
volume = {7},
pages = {22:1--22:16},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0073-7},
doi = {10.1186/S13321-015-0073-7},
timestamp = {Fri, 13 Dec 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BauerBCB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BeiskenCHSS15,
author = {Stephan Beisken and
Pablo Conesa and
Kenneth Haug and
Reza M. Salek and
Christoph Steinbeck},
title = {SpeckTackle: JavaScript charts for spectroscopy},
journal = {J. Cheminformatics},
volume = {7},
pages = {17:1--17:6},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0065-7},
doi = {10.1186/S13321-015-0065-7},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BeiskenCHSS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Burger15,
author = {Melanie C. Burger},
title = {ChemDoodle Web Components: {HTML5} toolkit for chemical graphics,
interfaces, and informatics},
journal = {J. Cheminformatics},
volume = {7},
pages = {35:1--35:7},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0085-3},
doi = {10.1186/S13321-015-0085-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Burger15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CarrioLSP15,
author = {Pau Carri{\'{o}} and
Oriol L{\'{o}}pez and
Ferran Sanz and
Manuel Pastor},
title = {eTOXlab, an open source modeling framework for implementing predictive
models in production environments},
journal = {J. Cheminformatics},
volume = {7},
pages = {8},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0058-6},
doi = {10.1186/S13321-015-0058-6},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/CarrioLSP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ChenHWZ15,
author = {Chao Chen and
Yang He and
Jianhui Wu and
Jinming Zhou},
title = {Creation of a free, Internet-accessible database: the Multiple Target
Ligand Database},
journal = {J. Cheminformatics},
volume = {7},
pages = {14:1--14:8},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0064-8},
doi = {10.1186/S13321-015-0064-8},
timestamp = {Mon, 07 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ChenHWZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ChungP15,
author = {Kee{-}Choo Chung and
Hwangseo Park},
title = {Accuracy enhancement in the estimation of molecular hydration free
energies by implementing the intramolecular hydrogen bond effects},
journal = {J. Cheminformatics},
volume = {7},
pages = {57:1--57:12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0106-2},
doi = {10.1186/S13321-015-0106-2},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ChungP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ClarkWE15,
author = {Alex M. Clark and
Antony J. Williams and
Sean Ekins},
title = {Machines first, humans second: on the importance of algorithmic interpretation
of open chemistry data},
journal = {J. Cheminformatics},
volume = {7},
pages = {9},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0057-7},
doi = {10.1186/S13321-015-0057-7},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ClarkWE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Cortes-CirianoMWBM15,
author = {Isidro Cortes{-}Ciriano and
Daniel S. Murrell and
Gerard J. P. van Westen and
Andreas Bender and
Th{\'{e}}r{\`{e}}se E. Malliavin},
title = {Prediction of the potency of mammalian cyclooxygenase inhibitors with
ensemble proteochemometric modeling},
journal = {J. Cheminformatics},
volume = {7},
pages = {1},
year = {2015},
url = {https://doi.org/10.1186/s13321-014-0049-z},
doi = {10.1186/S13321-014-0049-Z},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Cortes-CirianoMWBM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CzarneckiPB15,
author = {Wojciech M. Czarnecki and
Sabina Podlewska and
Andrzej J. Bojarski},
title = {Robust optimization of {SVM} hyperparameters in the classification
of bioactive compounds},
journal = {J. Cheminformatics},
volume = {7},
pages = {38:1--38:15},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0088-0},
doi = {10.1186/S13321-015-0088-0},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/CzarneckiPB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DongCMLDYWLZC15,
author = {Jie Dong and
Dong{-}Sheng Cao and
Hongyu Miao and
Shao Liu and
Bai{-}Chuan Deng and
Yong{-}Huan Yun and
Ning{-}Ning Wang and
Aiping Lu and
Wen{-}Bin Zeng and
Alex F. Chen},
title = {ChemDes: an integrated web-based platform for molecular descriptor
and fingerprint computation},
journal = {J. Cheminformatics},
volume = {7},
pages = {60:1--60:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0109-z},
doi = {10.1186/S13321-015-0109-Z},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/DongCMLDYWLZC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DorrRZ15,
author = {Alexander D{\"{o}}rr and
Lars Rosenbaum and
Andreas Zell},
title = {A ranking method for the concurrent learning of compounds with various
activity profiles},
journal = {J. Cheminformatics},
volume = {7},
pages = {2},
year = {2015},
url = {https://doi.org/10.1186/s13321-014-0050-6},
doi = {10.1186/S13321-014-0050-6},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/DorrRZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DufresneNLP15,
author = {Yoann Dufresne and
Laurent No{\'{e}} and
Val{\'{e}}rie Lecl{\`{e}}re and
Maude Pupin},
title = {Smiles2Monomers: a link between chemical and biological structures
for polymers},
journal = {J. Cheminformatics},
volume = {7},
pages = {62:1--62:11},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0111-5},
doi = {10.1186/S13321-015-0111-5},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/DufresneNLP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ElGamacyM15,
author = {Mohammad ElGamacy and
Luc van Meervelt},
title = {A fast topological analysis algorithm for large-scale similarity evaluations
of ligands and binding pockets},
journal = {J. Cheminformatics},
volume = {7},
pages = {42:1--42:14},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0091-5},
doi = {10.1186/S13321-015-0091-5},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ElGamacyM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Empereur-motGLZ15,
author = {Charly Empereur{-}mot and
H{\'{e}}l{\`{e}}ne Guillemain and
Aur{\'{e}}lien Latouche and
Jean{-}Fran{\c{c}}ois Zagury and
Vivian Viallon and
Matthieu Mont{\`{e}}s},
title = {Predictiveness curves in virtual screening},
journal = {J. Cheminformatics},
volume = {7},
pages = {52:1--52:17},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0100-8},
doi = {10.1186/S13321-015-0100-8},
timestamp = {Thu, 12 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Empereur-motGLZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ErtlPSRZ15,
author = {Peter Ertl and
Luc Patiny and
Thomas Sander and
Christian Rufener and
Micha{\"{e}}l Zasso},
title = {Wikipedia Chemical Structure Explorer: substructure and similarity
searching of molecules from Wikipedia},
journal = {J. Cheminformatics},
volume = {7},
pages = {10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0061-y},
doi = {10.1186/S13321-015-0061-Y},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ErtlPSRZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FeinsteinB15,
author = {Wei Pan Feinstein and
Michal Brylinski},
title = {Calculating an optimal box size for ligand docking and virtual screening
against experimental and predicted binding pockets},
journal = {J. Cheminformatics},
volume = {7},
pages = {18:1--18:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0067-5},
doi = {10.1186/S13321-015-0067-5},
timestamp = {Fri, 07 Feb 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/FeinsteinB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FreitasLG15,
author = {Alex Alves Freitas and
Kriti Limbu and
Taravat Ghafourian},
title = {Predicting volume of distribution with decision tree-based regression
methods using predicted tissue: plasma partition coefficients},
journal = {J. Cheminformatics},
volume = {7},
pages = {6},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0054-x},
doi = {10.1186/S13321-015-0054-X},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/FreitasLG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FuBDHWB15,
author = {Gang Fu and
Colin R. Batchelor and
Michel Dumontier and
Janna Hastings and
Egon L. Willighagen and
Evan Bolton},
title = {PubChemRDF: towards the semantic annotation of PubChem compound and
substance databases},
journal = {J. Cheminformatics},
volume = {7},
pages = {34:1--34:15},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0084-4},
doi = {10.1186/S13321-015-0084-4},
timestamp = {Wed, 25 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/FuBDHWB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GeidlBRVHKAK15,
author = {Stanislav Geidl and
Tom{\'{a}}s Bouchal and
Tom{\'{a}}s Racek and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
V{\'{a}}clav Hejret and
Ales Krenek and
Ruben Abagyan and
Jaroslav Koca},
title = {High-quality and universal empirical atomic charges for chemoinformatics
applications},
journal = {J. Cheminformatics},
volume = {7},
pages = {59:1--59:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0107-1},
doi = {10.1186/S13321-015-0107-1},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GeidlBRVHKAK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GiladNS15,
author = {Yocheved Gilad and
Katalin Nadassy and
Hanoch Senderowitz},
title = {A reliable computational workflow for the selection of optimal screening
libraries},
journal = {J. Cheminformatics},
volume = {7},
pages = {61:1--61:17},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0108-0},
doi = {10.1186/S13321-015-0108-0},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/GiladNS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GobbiGCL15,
author = {Alberto Gobbi and
Anthony M. Giannetti and
Huifen Chen and
Man{-}Ling Lee},
title = {Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for
prioritizing fragment hits},
journal = {J. Cheminformatics},
volume = {7},
pages = {11},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0056-8},
doi = {10.1186/S13321-015-0056-8},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GobbiGCL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuZMLLCWYCXX15,
author = {Jiangyong Gu and
Xinzhuang Zhang and
Yimin Ma and
Na Li and
Fang Luo and
Liang Cao and
Zhenzhong Wang and
Gu Yuan and
Lirong Chen and
Wei Xiao and
Xiaojie Xu},
title = {Quantitative modeling of dose-response and drug combination based
on pathway network},
journal = {J. Cheminformatics},
volume = {7},
pages = {19:1--19:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0066-6},
doi = {10.1186/S13321-015-0066-6},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/GuZMLLCWYCXX15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HahnkeBB15,
author = {Volker H{\"{a}}hnke and
Evan Bolton and
Stephen H. Bryant},
title = {PubChem atom environments},
journal = {J. Cheminformatics},
volume = {7},
pages = {41:1--41:37},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0076-4},
doi = {10.1186/S13321-015-0076-4},
timestamp = {Wed, 25 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HahnkeBB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HarveyMMMRS15,
author = {Matthew J. Harvey and
Nicholas J. Mason and
Andrew McLean and
Peter Murray{-}Rust and
Henry S. Rzepa and
James J. P. Stewart},
title = {Standards-based curation of a decade-old digital repository dataset
of molecular information},
journal = {J. Cheminformatics},
volume = {7},
pages = {43:1--43:14},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0093-3},
doi = {10.1186/S13321-015-0093-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HarveyMMMRS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HarveyMMR15,
author = {Matthew J. Harvey and
Nicholas J. Mason and
Andrew McLean and
Henry S. Rzepa},
title = {Standards-based metadata procedures for retrieving data for display
or mining utilizing persistent (data-DOI) identifiers},
journal = {J. Cheminformatics},
volume = {7},
pages = {37:1--37:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0081-7},
doi = {10.1186/S13321-015-0081-7},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HarveyMMR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HatherleyBMPFLB15,
author = {Rowan Hatherley and
David K. Brown and
Thommas M. Musyoka and
David L. Penkler and
Ngonidzashe Faya and
Kevin A. Lobb and
{\"{O}}zlem Tastan Bishop},
title = {{SANCDB:} a South African natural compound database},
journal = {J. Cheminformatics},
volume = {7},
pages = {29:1--29:9},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0080-8},
doi = {10.1186/S13321-015-0080-8},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HatherleyBMPFLB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HellerMPST15,
author = {Stephen R. Heller and
Alan McNaught and
Igor V. Pletnev and
Stephen Stein and
Dmitrii Tchekhovskoi},
title = {InChI, the {IUPAC} International Chemical Identifier},
journal = {J. Cheminformatics},
volume = {7},
pages = {23:1--23:34},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0068-4},
doi = {10.1186/S13321-015-0068-4},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HellerMPST15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/IbrahimBB15,
author = {Tamer M. Ibrahim and
Matthias R. Bauer and
Frank M. Boeckler},
title = {Applying {DEKOIS} 2.0 in structure-based virtual screening to probe
the impact of preparation procedures and score normalization},
journal = {J. Cheminformatics},
volume = {7},
pages = {21:1--21:16},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0074-6},
doi = {10.1186/S13321-015-0074-6},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/IbrahimBB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/IonescuSFPPBVGK15,
author = {Crina{-}Maria Ionescu and
David Sehnal and
Francesco L. Falginella and
Purbaj Pant and
Luk{\'{a}}s Pravda and
Tom{\'{a}}s Bouchal and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
Stanislav Geidl and
Jaroslav Koca},
title = {AtomicChargeCalculator: interactive web-based calculation of atomic
charges in large biomolecular complexes and drug-like molecules},
journal = {J. Cheminformatics},
volume = {7},
pages = {50:1--50:13},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0099-x},
doi = {10.1186/S13321-015-0099-X},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/IonescuSFPPBVGK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/JeffryesCEKNBHF15,
author = {James G. Jeffryes and
Ricardo L. Colastani and
Mona Elbadawi{-}Sidhu and
Tobias Kind and
Thomas D. Niehaus and
Linda J. Broadbelt and
Andrew D. Hanson and
Oliver Fiehn and
Keith E. J. Tyo and
Christopher S. Henry},
title = {MINEs: open access databases of computationally predicted enzyme promiscuity
products for untargeted metabolomics},
journal = {J. Cheminformatics},
volume = {7},
pages = {44:1--44:8},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0087-1},
doi = {10.1186/S13321-015-0087-1},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/JeffryesCEKNBHF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KarapetyanBSTW15,
author = {Karen Karapetyan and
Colin R. Batchelor and
David Sharpe and
Valery Tkachenko and
Antony J. Williams},
title = {The Chemical Validation and Standardization Platform {(CVSP):} large-scale
automated validation of chemical structure datasets},
journal = {J. Cheminformatics},
volume = {7},
pages = {30:1--30:13},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0072-8},
doi = {10.1186/S13321-015-0072-8},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KarapetyanBSTW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KimHYHBB15,
author = {Sunghwan Kim and
Lianyi Han and
Bo Yu and
Volker H{\"{a}}hnke and
Evan Bolton and
Stephen H. Bryant},
title = {PubChem structure-activity relationship {(SAR)} clusters},
journal = {J. Cheminformatics},
volume = {7},
pages = {33:1--33:22},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0070-x},
doi = {10.1186/S13321-015-0070-X},
timestamp = {Tue, 26 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KimHYHBB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KoncLJ15,
author = {Janez Konc and
Samo Lesnik and
Dusanka Janezic},
title = {Modeling enzyme-ligand binding in drug discovery},
journal = {J. Cheminformatics},
volume = {7},
pages = {48:1--48:8},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0096-0},
doi = {10.1186/S13321-015-0096-0},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KoncLJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KothiwaleMM15,
author = {Sandeepkumar Kothiwale and
Jeffrey L. Mendenhall and
Jens Meiler},
title = {{BCL:} : Conf: small molecule conformational sampling using a knowledge
based rotamer library},
journal = {J. Cheminformatics},
volume = {7},
pages = {47:1--47:15},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0095-1},
doi = {10.1186/S13321-015-0095-1},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KothiwaleMM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KovacevicV15,
author = {Goran Kovacevic and
Valera Veryazov},
title = {Luscus: molecular viewer and editor for {MOLCAS}},
journal = {J. Cheminformatics},
volume = {7},
pages = {16:1--16:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0060-z},
doi = {10.1186/S13321-015-0060-Z},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KovacevicV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KrivakH15,
author = {Radoslav Kriv{\'{a}}k and
David Hoksza},
title = {Improving protein-ligand binding site prediction accuracy by classification
of inner pocket points using local features},
journal = {J. Cheminformatics},
volume = {7},
pages = {12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0059-5},
doi = {10.1186/S13321-015-0059-5},
timestamp = {Fri, 30 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KrivakH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LewisGKB15,
author = {Richard Lewis and
Rajarshi Guha and
Tam{\'{a}}s Korcsm{\'{a}}ros and
Andreas Bender},
title = {Synergy Maps: exploring compound combinations using network-based
visualization},
journal = {J. Cheminformatics},
volume = {7},
pages = {36:1--36:11},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0090-6},
doi = {10.1186/S13321-015-0090-6},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LewisGKB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LiuYW15,
author = {Ruifeng Liu and
Xueping Yu and
Anders Wallqvist},
title = {Data-driven identification of structural alerts for mitigating the
risk of drug-induced human liver injuries},
journal = {J. Cheminformatics},
volume = {7},
pages = {4},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0053-y},
doi = {10.1186/S13321-015-0053-Y},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/LiuYW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LusciBFSB15,
author = {Alessandro Lusci and
Michael R. Browning and
David Fooshee and
S. Joshua Swamidass and
Pierre Baldi},
title = {Accurate and efficient target prediction using a potency-sensitive
influence-relevance voter},
journal = {J. Cheminformatics},
volume = {7},
pages = {63:1--63:13},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0110-6},
doi = {10.1186/S13321-015-0110-6},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LusciBFSB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MaKVGFF15,
author = {Yan Ma and
Tobias Kind and
Arpana Vaniya and
Ingrid Gennity and
Johannes F. Fahrmann and
Oliver Fiehn},
title = {An in silico {MS/MS} library for automatic annotation of novel {FAHFA}
lipids},
journal = {J. Cheminformatics},
volume = {7},
pages = {53:1--53:5},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0104-4},
doi = {10.1186/S13321-015-0104-4},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MaKVGFF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MakMHYDKBG15,
author = {Lora Mak and
David Marcus and
Andrew Howlett and
Galina Yarova and
Guus Duchateau and
Werner Klaffke and
Andreas Bender and
Robert C. Glen},
title = {Metrabase: a cheminformatics and bioinformatics database for small
molecule transporter data analysis and {(Q)SAR} modeling},
journal = {J. Cheminformatics},
volume = {7},
pages = {31:1--31:12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0083-5},
doi = {10.1186/S13321-015-0083-5},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MakMHYDKBG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MartinezPDVS15,
author = {Mar{\'{\i}}a Jimena Mart{\'{\i}}nez and
Ignacio Ponzoni and
M{\'{o}}nica F{\'{a}}tima D{\'{\i}}az and
Gustavo E. Vazquez and
Axel J. Soto},
title = {Visual analytics in cheminformatics: user-supervised descriptor selection
for {QSAR} methods},
journal = {J. Cheminformatics},
volume = {7},
pages = {39:1--39:17},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0092-4},
doi = {10.1186/S13321-015-0092-4},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MartinezPDVS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MervinADLEB15,
author = {Lewis H. Mervin and
Avid M. Afzal and
Georgios Drakakis and
Richard Lewis and
Ola Engkvist and
Andreas Bender},
title = {Target prediction utilising negative bioactivity data covering large
chemical space},
journal = {J. Cheminformatics},
volume = {7},
pages = {51:1--51:16},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0098-y},
doi = {10.1186/S13321-015-0098-Y},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MervinADLEB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MohebifarS15,
author = {Mohamad Mohebifar and
Fatemehsadat Sajadi},
title = {Chemozart: a web-based 3D molecular structure editor and visualizer
platform},
journal = {J. Cheminformatics},
volume = {7},
pages = {56:1--56:8},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0101-7},
doi = {10.1186/S13321-015-0101-7},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MohebifarS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MordalskiWSRB15,
author = {Stefan Mordalski and
Jagna Witek and
Sabina Smusz and
Krzysztof Rataj and
Andrzej J. Bojarski},
title = {Multiple conformational states in retrospective virtual screening
- homology models vs. crystal structures: beta-2 adrenergic receptor
case study},
journal = {J. Cheminformatics},
volume = {7},
pages = {13},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0062-x},
doi = {10.1186/S13321-015-0062-X},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MordalskiWSRB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MurrellCWSBMG15,
author = {Daniel S. Murrell and
Isidro Cortes{-}Ciriano and
Gerard J. P. van Westen and
Ian Stott and
Andreas Bender and
Th{\'{e}}r{\`{e}}se E. Malliavin and
Robert C. Glen},
title = {Chemically Aware Model Builder (camb): an {R} package for property
and bioactivity modelling of small molecules},
journal = {J. Cheminformatics},
volume = {7},
pages = {45:1--45:10},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0086-2},
doi = {10.1186/S13321-015-0086-2},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MurrellCWSBMG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MussaMG15,
author = {Hamse Y. Mussa and
John B. O. Mitchell and
Robert C. Glen},
title = {A note on utilising binary features as ligand descriptors},
journal = {J. Cheminformatics},
volume = {7},
pages = {58:1--58:3},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0105-3},
doi = {10.1186/S13321-015-0105-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MussaMG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MussaMMG15,
author = {Hamse Y. Mussa and
David Marcus and
John B. O. Mitchell and
Robert C. Glen},
title = {Verifying the fully "Laplacianised" posterior Na{\"{\i}}ve Bayesian
approach and more},
journal = {J. Cheminformatics},
volume = {7},
pages = {27:1--27:11},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0075-5},
doi = {10.1186/S13321-015-0075-5},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MussaMMG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ParicharakCIMB15,
author = {Shardul Paricharak and
Isidro Cortes{-}Ciriano and
Adriaan P. IJzerman and
Therese E. Malliavin and
Andreas Bender},
title = {Proteochemometric modelling coupled to in silico target prediction:
an integrated approach for the simultaneous prediction of polypharmacology
and binding affinity/potency of small molecules},
journal = {J. Cheminformatics},
volume = {7},
pages = {15},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0063-9},
doi = {10.1186/S13321-015-0063-9},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ParicharakCIMB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RuusmannSM15,
author = {Villu Ruusmann and
Sulev Sild and
Uko Maran},
title = {{QSAR} DataBank repository: open and linked qualitative and quantitative
structure-activity relationship models},
journal = {J. Cheminformatics},
volume = {7},
pages = {32:1--32:11},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0082-6},
doi = {10.1186/S13321-015-0082-6},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RuusmannSM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RyallT15,
author = {Karen A. Ryall and
Aik Choon Tan},
title = {Systems biology approaches for advancing the discovery of effective
drug combinations},
journal = {J. Cheminformatics},
volume = {7},
pages = {7},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0055-9},
doi = {10.1186/S13321-015-0055-9},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RyallT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SealAW15,
author = {Abhik Seal and
Yong{-}Yeol Ahn and
David J. Wild},
title = {Optimizing drug-target interaction prediction based on random walk
on heterogeneous networks},
journal = {J. Cheminformatics},
volume = {7},
pages = {40:1--40:12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0089-z},
doi = {10.1186/S13321-015-0089-Z},
timestamp = {Wed, 26 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SealAW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SengerBPG15,
author = {Stefan Senger and
Luca Bartek and
George Papadatos and
Anna Gaulton},
title = {Managing expectations: assessment of chemistry databases generated
by automated extraction of chemical structures from patents},
journal = {J. Cheminformatics},
volume = {7},
pages = {49:1--49:12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0097-z},
doi = {10.1186/S13321-015-0097-Z},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SengerBPG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TsilikiMSFSW15,
author = {Georgia Tsiliki and
Cristian R. Munteanu and
Jos{\'{e}} A. Seoane and
Carlos Fernandez{-}Lozano and
Haralambos Sarimveis and
Egon L. Willighagen},
title = {RRegrs: an {R} package for computer-aided model selection with multiple
regression models},
journal = {J. Cheminformatics},
volume = {7},
pages = {46:1--46:16},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0094-2},
doi = {10.1186/S13321-015-0094-2},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/TsilikiMSFSW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Tung15,
author = {Chun{-}Wei Tung},
title = {ChemDIS: a chemical-disease inference system based on chemical-protein
interactions},
journal = {J. Cheminformatics},
volume = {7},
pages = {25:1--25:7},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0077-3},
doi = {10.1186/S13321-015-0077-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Tung15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WojcikowskiZS15,
author = {Maciej W{\'{o}}jcikowski and
Piotr Zielenkiewicz and
Pawel Siedlecki},
title = {Open Drug Discovery Toolkit {(ODDT):} a new open-source player in
the drug discovery field},
journal = {J. Cheminformatics},
volume = {7},
pages = {26:1--26:6},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0078-2},
doi = {10.1186/S13321-015-0078-2},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WojcikowskiZS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YuGHB15,
author = {Xiang Yu and
Lewis Y. Geer and
Lianyi Han and
Stephen H. Bryant},
title = {Target enhanced 2D similarity search by using explicit biological
activity annotations and profiles},
journal = {J. Cheminformatics},
volume = {7},
pages = {55:1--55:12},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0103-5},
doi = {10.1186/S13321-015-0103-5},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/YuGHB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ZhangJCTWZJCL15,
author = {Wei Zhang and
Lijuan Ji and
Yanan Chen and
Kailin Tang and
Haiping Wang and
Ruixin Zhu and
Wei Jia and
Zhiwei Cao and
Qi Liu},
title = {When drug discovery meets web search: Learning to Rank for ligand-based
virtual screening},
journal = {J. Cheminformatics},
volume = {7},
pages = {5},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0052-z},
doi = {10.1186/S13321-015-0052-Z},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ZhangJCTWZJCL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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