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http://dx.doi.org/10.5012/bkcs.2002.23.3.417

Comparison of QSAR Methods (CoMFA, CoMSIA, HQSAR) of Anticancer 1-N-Substituted Imidazoquinoline-4,9-dione Derivatives  

Suh, Myung-Eun
Park, So-Young
Lee, Hyun-Jung
Publication Information
Bulletin of the Korean Chemical Society / v.23, no.3, 2002 , pp. 417-422 More about this Journal
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.
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;
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