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    National Tsing Hua University Institutional Repository > 工學院  > 化學工程學系 > 期刊論文 >  3D-QSAR studies on PU3 analogues by comparative molecular field analysis


    Please use this identifier to cite or link to this item: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/39819


    Title: 3D-QSAR studies on PU3 analogues by comparative molecular field analysis
    Authors: Hong-Chong Liu;Ping-Chiang Lyu;Max K. Leong;Keng-Chang Tsai;Ging-Ho Hsiue
    教師: 薛敬和
    Date: 2004
    Publisher: Elsevier
    Relation: Bioorganic & Medicinal Chemistry Letters, Elsevier, Volume 14, Issue 3, 9 February 2004, Pages 731-734
    Keywords: Bioinformatics
    Anticancer drug(PU3)
    Comparative molecular field analysis
    Heat shock protein 90
    Abstract: ©2004 Elsevier - 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 r2 value of 0.947, was verified by performing leave-one out (LOO) cross-validation, which showed q2 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.
    URI: http://www.elsevier.com/
    http://nthur.lib.nthu.edu.tw/handle/987654321/39819
    Appears in Collections:[化學工程學系] 期刊論文

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