On further application of r as a metric for validation of QSAR models
Article first published online: 8 DEC 2009
Copyright © 2009 John Wiley & Sons, Ltd.
Journal of Chemometrics
Volume 24, Issue 1, pages 22–33, January 2010
How to Cite
Mitra, I., Roy, P. P., Kar, S., Ojha, P. K. and Roy, K. (2010), On further application of r as a metric for validation of QSAR models. J. Chemometrics, 24: 22–33. doi: 10.1002/cem.1268
- Issue published online: 11 JAN 2010
- Article first published online: 8 DEC 2009
- Manuscript Accepted: 19 OCT 2009
- Manuscript Revised: 12 OCT 2009
- Manuscript Received: 16 SEP 2009
- true r(LOO);
- true q2
Validation is a crucial aspect for quantitative structure–activity relationship (QSAR) model development. External validation is considered, in general, as the most conclusive proof of predictive capacity of a QSAR model. In the absence of truly external data set, external validation is usually performed on test set compounds, which are members of the original data set but not used in model development exercise. In the case of small data sets, QSAR researchers experience problem in model development due to the fact that the developed models may be less reliable on account of the small number of training set compounds and such models may also show poor external predictability because the models may not have captured all necessary features required for the particular structure–activity relationships. The present paper attempts to show that ‘true r(LOO)’ statistic calculated based on the model derived from the undivided data set with application of variable selection strategy at each cycle of leave-one-out (LOO) validation may reflect external validation characteristics of the developed model thus obviating the requirement of splitting of the data set into training and test sets. This approach may be helpful in the case of small data sets as it uses all available data for model development and validation thus making the resulting model more reliable. Copyright © 2009 John Wiley & Sons, Ltd.