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Comparison of QSAR methods (CoMFA, CoMSIA, HQSAR) of anticancer 1-N-substituted imidazoquinoiine-4,9-dione derivatives

Title
Comparison of QSAR methods (CoMFA, CoMSIA, HQSAR) of anticancer 1-N-substituted imidazoquinoiine-4,9-dione derivatives
Authors
Suh, MEPark, SYLee, HJ
Ewha Authors
서명은
SCOPUS Author ID
서명은scopus
Issue Date
2002
Journal Title
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
ISSN
0253-2964JCR Link
Citation
BULLETIN OF THE KOREAN CHEMICAL SOCIETY vol. 23, no. 3, pp. 417 - 422
Keywords
-N-substituted imidazoquinoline-4,9-dione derivativeComparative Molecular Field Analysis (CoMFA)Comparative Molecular Similarity Indices Analysis (CoMSIA)Hologram Quantitative Structure Activity Relationship (HQSAR)human ovarian cancer cell
Publisher
KOREAN CHEMICAL SOC
Indexed
SCIE; SCOPUS; KCI WOS scopus
Document Type
Article
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. q(2), was 0.625, the Pearson correlation coefficient, r(2), was 0.973. In CoMSIA, q(2) was 0.52 and r(2) was 0.979. In the HQSAR, q(2) was 0.501 and r(2) 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.
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약학대학 > 약학과 > Journal papers
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