Study on 3D quantitative structure-activity relationships of taxoid

A series of 94 taxol analogues exhibiting antitumor activity were investigated using comparative molecular field analysis (CoMFA) method. The most optimal CoMFA from 80 compounds selected randomly yielded a two-components model, with significant cross-validation r(cv)(2) of 0.640 and conventional r(2) of 0.868. The robustness of the CoMFA model was further validated by prediction of 14 test set compounds. The CoMFA model explained present SAR and particularly the importance of the hydroxyl group at C-2' position and the stereochemistry at C-2' and C-3' positions.