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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Collections of Compounds – How to Deal with them?

Author(s): Julie Dubois, Stephane Bourg, Christel Vrain and Luc Morin-Allory

Volume 4, Issue 3, 2008

Page: [156 - 168] Pages: 13

DOI: 10.2174/157340908785747410

Price: $65

Abstract

Chemical libraries or databases are collections of compounds which can be screened (virtually or experimentally) in order to discover drug candidates. These libraries are very variable in their content (description of structures, molecular descriptors, literature links...) and their size (number of compounds). Over the last decade, a large number of papers have been published on the subject. In this review, we summarize these studies by introducing different types of compound collections and reviewing the main kinds of software used to manipulate them. We present the descriptors which have a fundamental role in the characterisation of the molecules, and describe how they are used to define the molecular filters applied before screening, in order to obtain both a representation of chemical spaces and selections of subsets by diversity or similarity.

Keywords: Chemical libraries, chemical collections of compounds, molecular descriptors, chemical spaces, drug-like, subset selection, molecular diversity, molecular similarity


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