title: A neural network based virtual screening of cytochrome P450 3A4 inhibitors.
abstract: A 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.
authors.affiliation: Computer Assisted Drug Discovery, Gedeon Richter Ltd., PO Box 27, H-1475 Budapest, Hungary.
authors.forename: László
authors.initials: L
authors.lastname: Molnar
authors.forename: György M
authors.initials: GM
authors.lastname: Keseru
mesh_terms: D001185:Artificial Intelligence; D051544:Cytochrome P-450 CYP3A; D065607:Cytochrome P-450 Enzyme Inhibitors; D016172:DNA Fingerprinting; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D006899:Mixed Function Oxygenases / Q000037:antagonists & inhibitors*; D016571:Neural Networks, Computer; D011237:Predictive Value of Tests; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship
chemical_list: D065607:Cytochrome P-450 Enzyme Inhibitors; D004791:Enzyme Inhibitors; D006899:Mixed Function Oxygenases; C104464:CYP3A protein, human; D051544:Cytochrome P-450 CYP3A