Computational methods and software in computer-aided combinatorial library design

被引：3

作者：

Nasonov, A. F. ^{[1
]}

机构：

[1] Russian Acad Med Sci, Orekhovich Res Inst Biomed Chem, Moscow 119121, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2010年 / 80卷 / 12期

关键词：

SUPPORT VECTOR MACHINE; MOLECULAR SIMILARITY INDEXES; PROTEIN-LIGAND INTERACTIONS; SOLID-PHASE SYNTHESIS; SELF-ORGANIZING MAPS; RATIONAL DRUG DESIGN; BIOLOGICAL-ACTIVITY; P-GLYCOPROTEIN; DATA FUSION; ORAL BIOAVAILABILITY;

D O I：

10.1134/S1070363210120248

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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：31

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