Studies on the quantitative structure-activity relationships of paclitaxel analogues

A series of 98 paclitaxel analogues were investigated using the comparative molecular field analysis (CoMFA) and a high predictive 3D-QSAR model with a significant cross-validated rcv2, conventional r2, and predictive rpred.2 equaling to 0.714, 0.901, 0.812, respectively was obtained. It revealed that the changes of the C-13 side chain groups, especially 2 prime -OH, affected the activity significantly and others did less relatively. It also showed that the model was significant for the research and development of novel paclitaxel analogues to reduce the blind flight during drug designing.