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

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.

Keywords:

• QSAR/QSPR
• OECD principles
• errors
• data
• descriptors
• statistics