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Chemoinformatics and Drug Discovery

Discovery Partners International, Inc., 9640 Towne Center Drive, San Diego, CA 92121, USA
Author to whom correspondence should be addressed.
Molecules 2002, 7(8), 566-600;
Received: 21 June 2002 / Revised: 14 August 2002 / Accepted: 18 August 2002 / Published: 30 August 2002
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. View Full-Text
Keywords: Cheminformatics; drug discovery; HTS; virtual screening; ADMET Cheminformatics; drug discovery; HTS; virtual screening; ADMET
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Xu, J.; Hagler, A. Chemoinformatics and Drug Discovery. Molecules 2002, 7, 566-600.

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