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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.
Received: 21 June 2002; in revised form: 14 August 2002 / Accepted: 18 August 2002 / Published: 30 August 2002
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
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MDPI and ACS Style
Xu, J.; Hagler, A. Chemoinformatics and Drug Discovery. Molecules 2002, 7, 566-600.
Xu J, Hagler A. Chemoinformatics and Drug Discovery. Molecules. 2002; 7(8):566-600.
Xu, Jun; Hagler, Arnold. 2002. "Chemoinformatics and Drug Discovery." Molecules 7, no. 8: 566-600.