Literature DB >> 20572635

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research.

Denis Fourches1, Eugene Muratov, Alexander Tropsha.   

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Year:  2010        PMID： 20572635      PMCID： PMC2989419          DOI： 10.1021/ci100176x

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


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  37 in total

1.  On outliers and activity cliffs--why QSAR often disappoints.

Authors:  Gerald M Maggiora
Journal:  J Chem Inf Model       Date:  2006 Jul-Aug       Impact factor: 4.956

2.  Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

Authors:  Hao Zhu; Alexander Tropsha; Denis Fourches; Alexandre Varnek; Ester Papa; Paola Gramatica; Tomas Oberg; Phuong Dao; Artem Cherkasov; Igor V Tetko
Journal:  J Chem Inf Model       Date:  2008-03-01       Impact factor: 4.956

3.  The trouble with QSAR (or how I learned to stop worrying and embrace fallacy).

Authors:  Stephen R Johnson
Journal:  J Chem Inf Model       Date:  2007-12-28       Impact factor: 4.956

4.  Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

Authors:  Antonio Llinàs; Robert C Glen; Jonathan M Goodman
Journal:  J Chem Inf Model       Date:  2008-07-15       Impact factor: 4.956

Review 5.  How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR).

Authors:  J C Dearden; M T D Cronin; K L E Kaiser
Journal:  SAR QSAR Environ Res       Date:  2009       Impact factor: 3.000

6.  ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?

Authors:  Tingjun Hou; Junmei Wang; Wei Zhang; Xiaojie Xu
Journal:  J Chem Inf Model       Date:  2007 Mar-Apr       Impact factor: 4.956

7.  High concordance of drug-induced human hepatotoxicity with in vitro cytotoxicity measured in a novel cell-based model using high content screening.

Authors:  P J O'Brien; W Irwin; D Diaz; E Howard-Cofield; C M Krejsa; M R Slaughter; B Gao; N Kaludercic; A Angeline; P Bernardi; P Brain; C Hougham
Journal:  Arch Toxicol       Date:  2006-04-06       Impact factor: 5.153

8.  The predictivity of the toxicity of pharmaceuticals in humans from animal data--an interim assessment.

Authors:  H Olson; G Betton; J Stritar; D Robinson
Journal:  Toxicol Lett       Date:  1998-12-28       Impact factor: 4.372

9.  QSAR: dead or alive?

Authors:  Arthur M Doweyko
Journal:  J Comput Aided Mol Des       Date:  2008-01-09       Impact factor: 4.179

10.  Profiling chemicals based on chronic toxicity results from the U.S. EPA ToxRef Database.

Authors:  Matthew T Martin; Richard S Judson; David M Reif; Robert J Kavlock; David J Dix
Journal:  Environ Health Perspect       Date:  2008-10-20       Impact factor: 9.031
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  179 in total

1.  Chembench: a cheminformatics workbench.

Authors:  Theo Walker; Christopher M Grulke; Diane Pozefsky; Alexander Tropsha
Journal:  Bioinformatics       Date:  2010-09-30       Impact factor: 6.937

Review 2.  QSAR without borders.

Authors:  Eugene N Muratov; Jürgen Bajorath; Robert P Sheridan; Igor V Tetko; Dmitry Filimonov; Vladimir Poroikov; Tudor I Oprea; Igor I Baskin; Alexandre Varnek; Adrian Roitberg; Olexandr Isayev; Stefano Curtarolo; Denis Fourches; Yoram Cohen; Alan Aspuru-Guzik; David A Winkler; Dimitris Agrafiotis; Artem Cherkasov; Alexander Tropsha
Journal:  Chem Soc Rev       Date:  2020-05-01       Impact factor: 54.564

3.  Chemocentric informatics approach to drug discovery: identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers.

Authors:  Rima Hajjo; Vincent Setola; Bryan L Roth; Alexander Tropsha
Journal:  J Med Chem       Date:  2012-06-11       Impact factor: 7.446

4.  HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data.

Authors:  Denis Fourches; Maria F Sassano; Bryan L Roth; Alexander Tropsha
Journal:  Bioinformatics       Date:  2013-12-28       Impact factor: 6.937

5.  QSAR modeling: where have you been? Where are you going to?

Authors:  Artem Cherkasov; Eugene N Muratov; Denis Fourches; Alexandre Varnek; Igor I Baskin; Mark Cronin; John Dearden; Paola Gramatica; Yvonne C Martin; Roberto Todeschini; Viviana Consonni; Victor E Kuz'min; Richard Cramer; Romualdo Benigni; Chihae Yang; James Rathman; Lothar Terfloth; Johann Gasteiger; Ann Richard; Alexander Tropsha
Journal:  J Med Chem       Date:  2014-01-06       Impact factor: 7.446

6.  Chembench: A Publicly Accessible, Integrated Cheminformatics Portal.

Authors:  Stephen J Capuzzi; Ian Sang-June Kim; Wai In Lam; Thomas E Thornton; Eugene N Muratov; Diane Pozefsky; Alexander Tropsha
Journal:  J Chem Inf Model       Date:  2017-01-19       Impact factor: 4.956

7.  Tuning HERG out: antitarget QSAR models for drug development.

Authors:  Rodolpho C Braga; Vinicius M Alves; Meryck F B Silva; Eugene Muratov; Denis Fourches; Alexander Tropsha; Carolina H Andrade
Journal:  Curr Top Med Chem       Date:  2014       Impact factor: 3.295

8.  Computer-aided discovery of two novel chalcone-like compounds active and selective against Leishmania infantum.

Authors:  Marcelo N Gomes; Laura M Alcântara; Bruno J Neves; Cleber C Melo-Filho; Lucio H Freitas-Junior; Carolina B Moraes; Rui Ma; Scott G Franzblau; Eugene Muratov; Carolina Horta Andrade
Journal:  Bioorg Med Chem Lett       Date:  2017-04-04       Impact factor: 2.823

9.  Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.

Authors:  Liying Zhang; Denis Fourches; Alexander Sedykh; Hao Zhu; Alexander Golbraikh; Sean Ekins; Julie Clark; Michele C Connelly; Martina Sigal; Dena Hodges; Armand Guiguemde; R Kiplin Guy; Alexander Tropsha
Journal:  J Chem Inf Model       Date:  2013-01-23       Impact factor: 4.956

Review 10.  Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays.

Authors:  Yen Sia Low; Alexander Yeugenyevich Sedykh; Ivan Rusyn; Alexander Tropsha
Journal:  Curr Top Med Chem       Date:  2014       Impact factor: 3.295
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