On application of atom pairs in drug design

被引：10

作者：

Bagchi, MC

Maiti, BC

机构：

[1] Indian Inst Chem Biol, Dev & Mol Modelling Div, Kolkata 700032, W Bengal, India

[2] Indian Inst Chem Biol, Chem Bioact Substances Div, Kolkata 700032, W Bengal, India

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 623卷

关键词：

topological indices; molecular similarity; heteroatom atom-pairs; mathematical model; tuberculosis;

D O I：

10.1016/S0166-1280(02)00659-0

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：

The paper presents a novel methodology for predicting biological activity of chemical compounds relative to a lead with a known activity. The model combines the Carhart atomic pair method with an original similarity measure. The model is verified on several compounds with known activity and then applied to four compounds with similar structure and unknown activity. One of these is predicted to be a potent agent against tuberculosis. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：31 / 37

页数：7

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