Drug Guru: A computer software program for drug design using medicinal chemistry rules

被引：73

作者：

Stewart, Kent D. ^{[1
]}

Shiroda, Melisa

James, Craig A.

机构：

[1] Abbott Labs, Global Pharmaceut Res & Dev, Abbott Pk, IL 60064 USA

[2] Moonview Consulting LLC, San Diego, CA USA

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2006年 / 14卷 / 20期

关键词：

computational chemistry; drug design;

D O I：

10.1016/j.bmc.2006.06.024

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：

Drug Guru (TM) (drug generation using rules) is a new web-based computer software program for medicinal chemists that applies a set of transformations, that is, rules, to an input structure. The transformations correspond to medicinal chemistry design rules-of-thumb taken from the historical lore of drug discovery programs. The output of the program is a list of target analogs that can be evaluated for possible future synthesis. A discussion of the features of the program is followed by an example of the software applied to sildenafil (Viagra (R)) in generating ideas for target analogs for phosphodiesterase inhibition. Comparison with other computer-assisted drug design software is given. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：7011 / 7022

页数：12

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