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

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2007年 / 15卷 / 07期

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

页码：2680 / 2689

页数：10

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