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Molecules 2002, 7(8), 566-600; doi:10.3390/70800566

Chemoinformatics and Drug Discovery

Discovery Partners International, Inc., 9640 Towne Center Drive, San Diego, CA 92121, USA
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Author to whom correspondence should be addressed.
Received: 21 June 2002 / Revised: 14 August 2002 / Accepted: 18 August 2002 / Published: 30 August 2002
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Abstract

This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined. The applications of cheminformatics in drug discovery, such as compound selection, virtual library generation, virtual high throughput screening, HTS data mining, and in silico ADMET are discussed. At the conclusion, future directions of chemoinformatics are suggested.
Keywords: Cheminformatics; drug discovery; HTS; virtual screening; ADMET Cheminformatics; drug discovery; HTS; virtual screening; ADMET
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Xu, J.; Hagler, A. Chemoinformatics and Drug Discovery. Molecules 2002, 7, 566-600.

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