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pubmed-article:11814811pubmed:abstractTextA virtual screening test to identify potential CP450 3A4 inhibitors has been developed. Molecular structures of inhibitors and non-inhibitors available in the Genetest database were represented using 2D Unity fingerprints and a feedforward neural network was trained to classify molecules regarding their inhibitory activity. Validation tests revealed that our neural net recognizes at least 89% of 3A4 inhibitors and suggest using this methodology in our virtual screening protocol.lld:pubmed
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pubmed-article:11814811pubmed:articleTitleA neural network based virtual screening of cytochrome P450 3A4 inhibitors.lld:pubmed
pubmed-article:11814811pubmed:affiliationComputer Assisted Drug Discovery, Gedeon Richter Ltd., PO Box 27, H-1475 Budapest, Hungary.lld:pubmed
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