Multivariate image analysis applied to QSAR: Evaluation to a series of potential anxiolytic agents

A recently implemented QSAR method, whose descriptors derive from bidimensional images, is applied here to model some compounds with anxiolytic activities. A calibration set composed by 47 drug-like molecules (5-HT2C receptor antagonists) was built and a leave-one-out crossvalidation, as well as an external validation, was carried out in order to test the predictive ability of the calibration model. The results (R-2=0.866 and Q(2) for the external validation set=0.681, using 6 latent variables) were comparable to the ones obtained elsewhere, where a CoMFA model was used as 3D approach. (c) 2007 Elsevier B.V. All rights reserved.