Studies on the Quantitative Structure activity Relationships of Paclitaxel Analogues

Abstract

Abstract: Aseries of 98 paclitaxel analogues were investigated using the comparative molecular field analysis(CoMFA) and a high predictive 3D QSARmodel with a significant cross validated r_cv², conventional r², and predictive r_pred². 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'-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.

Key words: Paclitaxel analogues, CoMFA, 3D-QSAR

CLC Number:

O626

TrendMD:

SHI Bing-Xing, LIANG Shi-Le, YUAN Ying-Jin, SUN Ming, MIAO Fang-Ming. Studies on the Quantitative Structure activity Relationships of Paclitaxel Analogues[J]. Chem. J. Chinese Universities, 2000, 21(3): 401.

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Studies on the Quantitative Structure activity Relationships of Paclitaxel Analogues

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