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Chemoinformatics and Drug Discovery

Author(s): Jun Xu | Arnold Hagler

Journal: Molecules ISSN 1420-3049
Volume: 7; Issue: 8; Start page: 566; Date: 2002;
Original page

Keywords: Cheminformatics | drug discovery | HTS | virtual screening | ADMET

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.