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

Authors: Dearden, J. C.¹; Cronin, M. T. D.¹; Kaiser, K. L. E.²

Source: SAR and QSAR in Environmental Research, Volume 20, Numbers 3-4, April 2009 , pp. 241-266(26)

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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

Document Type: Research article

DOI: http://dx.doi.org/10.1080/10629360902949567

Affiliations: 1: School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L3 3AF, UK 2: TerraBase Inc., Ontario L8S 4S3, Canada

Publication date: 2009-04-01