Journal
MOLECULES
Volume 7, Issue 8, Pages 566-600Publisher
MDPI
DOI: 10.3390/70800566
Keywords
cheminformatics; drug discovery; HTS; virtual screening; ADNMT
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This article reviews current achievements in the field of chemoinformatics and their impact on modem 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.
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