3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity

被引：21

作者：

Van Damme, Sofie ^{[1
]}

Bultinck, Patrick ^{[1
]}

机构：

[1] Univ Ghent, Fac Sci, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 943卷 / 1-3期

关键词：

3D QSAR; Conceptual DFT; Tuberculosis; CHEMICAL-REACTIVITY; ANALYSIS COMFA; FUKUI FUNCTION; DENSITY; SHAPE; INHIBITORS; HARDNESS; BINDING;

D O I：

10.1016/j.theochem.2009.10.031

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We describe the use of conceptual DFT based quantum chemical molecular fields for three-dimensional quantitative structure-activity relations (3D QSARs) and compare this new approach with the use of the default molecular property fields. The use of the new molecular fields in 3D QSAR is investigated by an application in the field of drug discovery, in which the antituberculotic activity of salicylamide derivatives is investigated. It is shown that conceptual DFT molecular fields have an added value to the default considered CoMFA fields. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：83 / 89

页数：7

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