National Tsing Hua University Institutional Repository:3D-QSAR studies on PU3 analogues by comparative molecular field analysis
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    National Tsing Hua University Institutional Repository > 生命科學院  > 生命科學系 > 期刊論文 >  3D-QSAR studies on PU3 analogues by comparative molecular field analysis


    题名: 3D-QSAR studies on PU3 analogues by comparative molecular field analysis
    作者: Liu, HC;Lyu, PC;Leong, MK;Tsai, KC;Hsiue, GH
    教師: 呂平江
    日期: 2004
    出版者: Elsevier
    關聯: Bioorganic & Medicinal Chemistry Letters,Elsevier,Volume 14,Issue 3,9 February 2004,Pages 731-734
    关键词: bioinformatics
    anticancer drug(PU3)
    comparative molecular field analysis
    heat shock protein 90
    摘要: 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.
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