期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 44, 期 6, 页码 2400-2407出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2008.09.043
关键词
Amino imidazoles; Anti-HIV; Cytotoxicity data; CoMFA and CoMSIA models
资金
- All India Council for Technical Education, New Delhi, India
3D-QSAR models of 1-Phenylamino-1H-imidazole derivatives with cytotoxic potential have been developed using CoMFA and CoMSIA. Models were built keeping both 10% and 25% of molecules in test set. The Database and Field-Fit alignments were used for CoMFA model development. The best QSAR model was obtained from CoMFA analysis using Database alignment and employing 25% molecules in the test set (r(pred)(2) of 0.91 and r(m)(2) of 0.652). Database alignment with different fields such as Steric (S), Electrostatic (E). Acceptor (A), Donor (D) and Hydrophobic (H) was employed for CoMSIA model development. The best CoMSIA model was obtained by using the SHE fields and employing 25% molecules in the test set (r(pred)(2) of 0.789 and r(m)(2) of 0.410). (C) 2008 Elsevier Masson SAS. All rights reserved.
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