Literature DB >> 19544191

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

J C Dearden1, M T D Cronin, K L E Kaiser.   

Abstract

Although thousands of quantitative structure-activity and structure-property relationships (QSARs/QSPRs) have been published, as well as numerous papers on the correct procedures for QSAR/QSPR analysis, many analyses are still carried out incorrectly, or in a less than satisfactory manner. We have identified 21 types of error that continue to be perpetrated in the QSAR/QSPR literature, and each of these is discussed, with examples (including some of our own). Where appropriate, we make recommendations for avoiding errors and for improving and enhancing QSAR/QSPR analyses.

Mesh：

Year:  2009        PMID： 19544191     DOI： 10.1080/10629360902949567

Source DB:  PubMed          Journal:  SAR QSAR Environ Res        ISSN： 1026-776X            Impact factor:   3.000


  59 in total

1.  Quantitative Structure-Property Relationship for pH-Triggered Drug Release Performance of Acid-Responsive Four/Six-Arms Star Polymeric Micelles.

Authors:  Ran Zhang; Li-Yang Wen; Wen-Sheng Wu; Xiao-Zhe Yuan; Li-Juan Zhang
Journal:  Pharm Res       Date:  2018-12-03       Impact factor: 4.200

2.  DemQSAR: predicting human volume of distribution and clearance of drugs.

Authors:  Ozgur Demir-Kavuk; Jörg Bentzien; Ingo Muegge; Ernst-Walter Knapp
Journal:  J Comput Aided Mol Des       Date:  2011-11-20       Impact factor: 3.686

3.  QSAR classification of metabolic activation of chemicals into covalently reactive species.

Authors:  Chin Yee Liew; Chuen Pan; Andre Tan; Ke Xin Magneline Ang; Chun Wei Yap
Journal:  Mol Divers       Date:  2012-02-28       Impact factor: 2.943

4.  An index for characterization of nanomaterials in biological systems.

Authors:  Xin-Rui Xia; Nancy A Monteiro-Riviere; Jim E Riviere
Journal:  Nat Nanotechnol       Date:  2010-08-15       Impact factor: 39.213

Review 5.  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

6.  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

Review 7.  How medicinal chemists learned about log P.

Authors:  Yvonne Connolly Martin
Journal:  J Comput Aided Mol Des       Date:  2018-07-17       Impact factor: 3.686

8.  Consensus QSAR model for identifying novel H5N1 inhibitors.

Authors:  Nitin Sharma; Chun Wei Yap
Journal:  Mol Divers       Date:  2012-07-21       Impact factor: 2.943

Review 9.  Chemical basis of interactions between engineered nanoparticles and biological systems.

Authors:  Qingxin Mu; Guibin Jiang; Lingxin Chen; Hongyu Zhou; Denis Fourches; Alexander Tropsha; Bing Yan
Journal:  Chem Rev       Date:  2014-06-13       Impact factor: 60.622

10.  Estimating persistence of brominated and chlorinated organic pollutants in air, water, soil, and sediments with the QSPR-based classification scheme.

Authors:  T Puzyn; M Haranczyk; N Suzuki; T Sakurai
Journal:  Mol Divers       Date:  2010-04-13       Impact factor: 2.943
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