Literature DB >> 24287782

Chemical predictive modelling to improve compound quality.

John G Cumming1, Andrew M Davis, Sorel Muresan, Markus Haeberlein, Hongming Chen.   

Abstract

The 'quality' of small-molecule drug candidates, encompassing aspects including their potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) characteristics, is a key factor influencing the chances of success in clinical trials. Importantly, such characteristics are under the control of chemists during the identification and optimization of lead compounds. Here, we discuss the application of computational methods, particularly quantitative structure-activity relationships (QSARs), in guiding the selection of higher-quality drug candidates, as well as cultural factors that may have affected their use and impact.

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Year:  2013        PMID： 24287782     DOI： 10.1038/nrd4128

Source DB:  PubMed          Journal:  Nat Rev Drug Discov        ISSN： 1474-1776            Impact factor:   84.694


  87 in total

Review 1.  In silico ADME/Tox: why models fail.

Authors:  Terry R Stouch; James R Kenyon; Stephen R Johnson; Xue-Qing Chen; Arthur Doweyko; Yi Li
Journal:  J Comput Aided Mol Des       Date:  2003 Feb-Apr       Impact factor: 3.686

2.  A 'rule of three' for fragment-based lead discovery?

Authors:  Miles Congreve; Robin Carr; Chris Murray; Harren Jhoti
Journal:  Drug Discov Today       Date:  2003-10-01       Impact factor: 7.851

3.  Can the flow of medicines be improved? Fundamental pharmacokinetic and pharmacological principles toward improving Phase II survival.

Authors:  Paul Morgan; Piet H Van Der Graaf; John Arrowsmith; Doug E Feltner; Kira S Drummond; Craig D Wegner; Steve D A Street
Journal:  Drug Discov Today       Date:  2011-12-29       Impact factor: 7.851

4.  A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series.

Authors:  Alexander G Dossetter
Journal:  Bioorg Med Chem       Date:  2010-04-29       Impact factor: 3.641

5.  Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity.

Authors:  George Papadatos; Muhammad Alkarouri; Valerie J Gillet; Peter Willett; Visakan Kadirkamanathan; Christopher N Luscombe; Gianpaolo Bravi; Nicola J Richmond; Stephen D Pickett; Jameed Hussain; John M Pritchard; Anthony W J Cooper; Simon J F Macdonald
Journal:  J Chem Inf Model       Date:  2010-10-25       Impact factor: 4.956

6.  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

7.  Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility.

Authors:  Olga Obrezanova; Joelle M R Gola; Edmund J Champness; Matthew D Segall
Journal:  J Comput Aided Mol Des       Date:  2008-02-14       Impact factor: 3.686

8.  Physiochemical drug properties associated with in vivo toxicological outcomes.

Authors:  Jason D Hughes; Julian Blagg; David A Price; Simon Bailey; Gary A Decrescenzo; Rajesh V Devraj; Edmund Ellsworth; Yvette M Fobian; Michael E Gibbs; Richard W Gilles; Nigel Greene; Enoch Huang; Teresa Krieger-Burke; Jens Loesel; Travis Wager; Larry Whiteley; Yao Zhang
Journal:  Bioorg Med Chem Lett       Date:  2008-07-24       Impact factor: 2.823

9.  New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays.

Authors:  Jonathan B Baell; Georgina A Holloway
Journal:  J Med Chem       Date:  2010-04-08       Impact factor: 7.446

10.  QSAR: dead or alive?

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

1.  Molecular Property Design: Does Everyone Get It?

Authors:  Paul D Leeson; Robert J Young
Journal:  ACS Med Chem Lett       Date:  2015-05-27       Impact factor: 4.345

2.  Industrial applications of in silico ADMET.

Authors:  Bernd Beck; Tim Geppert
Journal:  J Mol Model       Date:  2014-06-28       Impact factor: 1.810

3.  Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology.

Authors:  Ramon Garcia-Domenech; Riccardo Zanni; Maria Galvez-Llompart; Jorge Galvez
Journal:  Mol Divers       Date:  2015-03-10       Impact factor: 2.943

4.  When Does Chemical Elaboration Induce a Ligand To Change Its Binding Mode?

Authors:  Shipra Malhotra; John Karanicolas
Journal:  J Med Chem       Date:  2016-12-16       Impact factor: 7.446

5.  Protein surface topography as a tool to enhance the selective activity of a potassium channel blocker.

Authors:  Antonina A Berkut; Anton O Chugunov; Konstantin S Mineev; Steve Peigneur; Valentin M Tabakmakher; Nikolay A Krylov; Peter B Oparin; Alyona F Lihonosova; Ekaterina V Novikova; Alexander S Arseniev; Eugene V Grishin; Jan Tytgat; Roman G Efremov; Alexander A Vassilevski
Journal:  J Biol Chem       Date:  2019-09-18       Impact factor: 5.157

6.  Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery.

Authors:  Jaak Simm; Günter Klambauer; Adam Arany; Marvin Steijaert; Jörg Kurt Wegner; Emmanuel Gustin; Vladimir Chupakhin; Yolanda T Chong; Jorge Vialard; Peter Buijnsters; Ingrid Velter; Alexander Vapirev; Shantanu Singh; Anne E Carpenter; Roel Wuyts; Sepp Hochreiter; Yves Moreau; Hugo Ceulemans
Journal:  Cell Chem Biol       Date:  2018-03-01       Impact factor: 8.116

Review 7.  SLC transporters as therapeutic targets: emerging opportunities.

Authors:  Lawrence Lin; Sook Wah Yee; Richard B Kim; Kathleen M Giacomini
Journal:  Nat Rev Drug Discov       Date:  2015-06-26       Impact factor: 84.694

8.  Prediction of developmental chemical toxicity based on gene networks of human embryonic stem cells.

Authors:  Junko Yamane; Sachiyo Aburatani; Satoshi Imanishi; Hiromi Akanuma; Reiko Nagano; Tsuyoshi Kato; Hideko Sone; Seiichiroh Ohsako; Wataru Fujibuchi
Journal:  Nucleic Acids Res       Date:  2016-05-20       Impact factor: 16.971

9.  3-D structural interactions and quantitative structural toxicity studies of tyrosine derivatives intended for safe potent inflammation treatment.

Authors:  Ayarivan Puratchikody; Dharmaraj Sriram; Appavoo Umamaheswari; Navabshan Irfan
Journal:  Chem Cent J       Date:  2016-04-30       Impact factor: 4.215

Review 10.  The essential roles of chemistry in high-throughput screening triage.

Authors:  Jayme L Dahlin; Michael A Walters
Journal:  Future Med Chem       Date:  2014-07       Impact factor: 3.808
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