How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR).
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.
Dearden
J C
JC
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L3 3AF, UK. j.c.dearden@ljmu.ac.uk
Cronin
M T D
MT
Kaiser
K L E
KL
D010600:Pharmacology / Q000379:methods*; D021281:Quantitative Structure-Activity Relationship; D014116:Toxicology / Q000379:methods*