3D-QSAR study on a series of bcl-2 protein inhibitors using comparative molecular field analysis

In this manuscript,three-dimensional quantitative structure-activity relationship (3d-qsar) studies using comparative molecule field analysis (comfa) techniques were applied to provide the structural information of bcl-2 inhibitors. the comfa model obtained from the training set were all statistically significant with the cross-validated coefficients (q2) of 0.568 and conventional coefficients (r2) of 0.991. the contribution of steric field and the electrostatic field is 0.635 and 0.365,respectively. the 3d-qsar model was furthermore validated by a test set of 6 molecules. the predicted correlation coefficient (r2pred) on the test set is 0.582. therefore,the 3d-qsar models built may be used to exhibit the necessary ligand-based structural environment as well as to design novel bcl-2 inhibitors with increasing activities. copyright © 2011 bentham science publishers ltd.