Molecular Descriptors in Chemoinformatics, Computational Combinatorial Chemistry, and Virtual Screening

Authors: Xue L.; Bajorath J.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 3, Number 5, October 2000 , pp. 363-372(10)

Publisher: Bentham Science Publishers

Abstract:

Many contemporary applications in computer-aided drug discovery and chemoinformatics depend on representations of molecules by descriptors that capture their structural characteristics and properties. Such applications include, among others, diversity analysis, library design, and virtual screening. Hundreds of molecular descriptors have been reported in the literature, ranging from simple bulk properties to elaborate three-dimensional formulations and complex molecular fingerprints, which sometimes consist of thousands of bit positions. Knowledge-based selection of descriptors that are suitable for specific applications is an important task in chemoinformatics research. If descriptors are to be selected on rational grounds, rather than guesses or chemical intuition, detailed evaluation of their performance is required. A number of studies have been reported that investigate the performance of molecular descriptors in specific applications and/or introduce novel types of descriptors. Progress made in this area is reviewed here in the context of other computational developments in combinatorial chemistry and compound screening.

Keywords: Chemoinformatics; Computational Combinatorial Chemistry; Virtual Screening; Computer-Aided Drug Discovery; Molecular Similarity/Diversity Analysis; Quantitative Structure-Activity Relationships (QSA; Molecular Descriptors; Fingerprints; Design of Focused Libraries

Language: English

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1386207003331454

Publication date: 2000-10-01

• Combinatorial Chemistry & High Throughput Screening publishes full length original research articles and reviews describing various topics in combinatorial chemistry (e.g. small molecules, peptide, nucleic acid or phage display libraries) and/or high throughput screening (e.g. developmental, practical or theoretical). Ancillary subjects of key importance, such as robotics and informatics, will also be covered by the journal. In these respective subject areas, Combinatorial Chemistry & High Throughput Screening is intended to function as the most comprehensive and up-to-date medium available. The journal should be of value to individuals engaged in the process of drug discoveryand development, in the settings of industry, academia or government.

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• In this Subject: Pharmacology
• By this author: Xue L. ;  Bajorath J.

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