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標題: 3D-QSAR studies on PU3 analogues by comparative molecular field analysis
作者: Liu, H.C.
Lyu, P.C.
Leong, M.K.
Tsai, K.C.
Hsiue, G.H.
關鍵字: bioinformatics;anticancer drug(PU3);comparative molecular field;analysis;heat shock protein 90;hsp90-based chaperone system;signal-transduction;crystal-structure;cancer-cells;hsp90;geldanamycin;proteins;complex;binding;kinase
Project: Bioorganic & Medicinal Chemistry Letters
期刊/報告no:: Bioorganic & Medicinal Chemistry Letters, Volume 14, Issue 3, Page(s) 731-734.
A comparative molecular field analysis (CoMFA) of PU3 derivatives of Hsp90 (Heat shock protein 90) inhibitors has been performed to determine the factors contributing the corresponding activities. The energy minimized conformations were obtained by molecular mechanics using SYBYL package. The developed model, with r(2) value of 0.947, was verified by performing leave-one out (LOO) cross-validation, which showed q(2) value of 0.513. The calculated model not only elucidates the relationship between compound structures and biological activities but, more importantly, facilitates design of new Hsp90 inhibitors with calculated antiproliferative activity. (C) 2003 Elsevier Ltd. All rights reserved.
ISSN: 0960-894X
DOI: 10.1016/j.bmcl.2003.11.024
Appears in Collections:期刊論文

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