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Virtual screening - an overview

delete1998-04-01
delete829
PRE
AI
W
W. Patrick Walters *
M
Matthew T. Stahl
M
Mark A. Murcko
DOI：10.1016/S1359-6446(97)01163-Xdelete
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摘要

摘要

En 中文
Recent advances in combinatorial chemistry and high-throughput screening have made it possible for chemists to synthesize large numbers of compounds. However, this is still a small percentage of the total number that could be synthesized. Virtual screening encompasses a variety of computational techniques that allow chemists to reduce a huge virtual library to a more manageable size. This review presents the current state of the art in virtual screening and discusses approaches that will allow the evaluation of larger numbers of compounds.
Keyword:
FAVORABLE BINDING-SITES
DE-NOVO DESIGN
CONFORMATIONAL SEARCHING METHODS
COPY SIMULTANEOUS SEARCH
FLEXIBLE LIGAND DOCKING
COMBINATORIAL LIBRARIES
GENETIC ALGORITHM
DRUG DISCOVERY
MOLECULAR RECOGNITION
CHEMICAL DATABASES
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期刊

Drug Discovery Today 封面图
Drug Discovery Today
IF:
7.5
论文数:
6.4K
被引数:
2.3W

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