QSAR analysis for heterocyclic antifungals

被引:41
作者
Duchowicz, Pablo R.
Vitale, Martin G.
Castro, Eduardo A.
Fernandez, Michael
Caballero, Julio
机构
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, Div Quim Teor,INIFA, RA-1900 La Plata, Argentina
[2] Univ Matanzas, Ctr Biotechnol Studies, Mol Modeling Grp, Mantanzas 44740, Cuba
关键词
QSAR theory; molecular descriptors; replacement method; antifungal potency;
D O I
10.1016/j.bmc.2007.01.039
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
We perform linear regression analyses on 1202 numerical descriptors that encode the various aspects of the topological, geometrical and electronic molecular structure with the aim of achieving the best QSAR relationship between the antifungal potencies against the Candida albicans strain and the structure of 96 heterocyclic ring derivatives. As a realistic application we employ the model found to predict the biological activity for 60 non-yet measured compounds. (c) 2007 Elsevier Ltd. All rights reserved.
引用
收藏
页码:2680 / 2689
页数:10
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