Further exploring rm2 metrics for validation of QSPR models

Mitra, Indrani; Das, Rudra Narayan; Roy, Kunal; Ojha, Probir Kumar

doi:10.1016/j.chemolab.2011.03.011

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Further exploring rm2 metrics for validation of QSPR models

Author(s): Probir Kumar Ojha , Indrani Mitra , Rudra Narayan Das , Kunal Roy

Publication date Created: May 2011

Publication date (Print): May 2011

Journal: Chemometrics and Intelligent Laboratory Systems

Publisher: Elsevier BV

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Beware of q2!

Alexander Golbraikh, Alexander Tropsha (2002)

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Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

Lennart Eriksson, Joanna Jaworska, Andrew Worth … (2003)

This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and environmental QSARs. Useful diagnostic tools and data analytical approaches are highlighted and exemplified. Particular emphasis is given to the question of how to define the applicability borders of a QSAR and how to estimate parameter and prediction uncertainty. The article ends with a discussion regarding QSAR acceptability criteria. This discussion contains a list of recommended acceptability criteria, and we give reference values for important QSAR performance statistics. Finally, we emphasize that rigorous and independent validation of QSARs is an essential step toward their regulatory acceptance and implementation.