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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 3
BKCSDE 23(3)
March 20, 2002

Title	Comparison of QSAR Methods (CoMFA, CoMSIA, HQSAR) of Anticancer 1-N-Substituted Imidazoquinoline-4,9-dione Derivatives
Author	Myung-Eun Suh, So-Young Park, Hyun-Jung Lee
Keywords	1-N-Substituted Imidazoquinoline-4,9-dione Derivative, Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), Hologram Quantitative Structure Activity Relationship (HQSAR), Human ovarian cancer cell.
Abstract	Comparison studies of the Quantitative Structure Activity Relationship (QSAR) methods with new imidazo-quinolinedione derivatives were conducted using Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), and the Hologram Quantitative Structure Activity Relationship (HQSAR). When the CoMFA crossvalidation value, q² , was 0.625, the Pearson correlation coefficient, r² , was 0.973. In CoMSIA, q² was 0.52 and r² was 0.979. In the HQSAR, q² was 0.501 and r² was 0.924. The best result was obtained using the CoMSIA method according to a comparison of the calculated values with the real in vitro cytotoxic activities against human ovarian cancer cell lines.
Page	417 - 422
Full Text	PDF

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