Citation: Qi Qing ZHU, Zong Ru GUO, Niu HUANG, Min Min WANG, Feng Ming CHU. Study on 3D Quantitative Structure-Activity Relationships of Taxoid[J]. Chinese Chemical Letters, ;1997, 8(10): 893-896. shu

Study on 3D Quantitative Structure-Activity Relationships of Taxoid

Department of Synthetic Medicinal Chemistry, Institute of Materia Medica, Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing 100050

Received Date: 19 June 1997

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 r²_cv of 0.640 and conventional r² 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.
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