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

SAR QSAR Environ Res. 2009;20(3-4):241-66. doi: 10.1080/10629360902949567.


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.

Publication types

  • Review

MeSH terms

  • Pharmacology / methods*
  • Quantitative Structure-Activity Relationship*
  • Toxicology / methods*