Computational methods and software in computer-aided combinatorial library design

被引：0

作者：

A. F. Nasonov

机构：

[1] Russian Academy of Medical Sciences,Orekhovich Reseacrh Institute of Biomedical Chemistry

来源：

Russian Journal of General Chemistry | 2010年 / 80卷

关键词：

General Chemistry; High Occupied Molecular Orbital; Molecular Docking; Virtual Screening; Hydrogen Bond Acceptor;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Recent trends in the computer-aided design of diverse and focussed combinatorial libraries are surveyed. First, chemical data input, storage and retrieval including chemical database management and virtual chemical structure enumeration are outlined as background. Then, the optimization of ADMET parameters, diversity maximization, molecular similarity search, QSAR-based virtual screening, pharmacophore search and molecular docking are discussed.

引用

页码：2541 / 2571

页数：30

共 50 条

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