National Tsing Hua University Institutional Repository:3D-QSAR studies on PU3 analogues by comparative molecular field analysis
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    NTHUR > College of Life Sciences  > Life Sciences > LIFE Journal / Magazine Articles  >  3D-QSAR studies on PU3 analogues by comparative molecular field analysis

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    Title: 3D-QSAR studies on PU3 analogues by comparative molecular field analysis
    Authors: Liu, HC;Lyu, PC;Leong, MK;Tsai, KC;Hsiue, GH
    Teacher: 呂平江
    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: 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.
    Appears in Collections:[ Life Sciences] LIFE Journal / Magazine Articles

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