biostudies-literaturePang XNatural Science Foundation of Beijing MunicipalityNational Natural Science Foundation of China34783-34792https://www.ebi.ac.uk/biostudies/studies/S-EPMC9086869biostudies-literatureUnknown8(61)Cytochrome P450 3A4 (CYP3A4) is an important member of the CYP family and responsible for metabolizing a broad range of drugs. Potential drug-drug interactions (DDIs) caused by CYP3A4 inhibitors could lead to increasing risk of side-effects/toxicity or decreasing effectiveness. The evaluation of CYP3A4 inhibitory activity is time-consuming, labor-intensive, and costly, and it is necessary to establish virtual screening models for predicting CYP3A4 inhibitors. In this study, 4 classifier algorithms, including support vector machine (SVM), naive Bayesian (NB), recursive partitioning (RP), and K-nearest neighbor (KNN), were applied to discriminate CYP3A4 inhibitors from the non-inhibitors. Correlation analysis and stepwise linear regression methods were used for descriptor selection and optimRSC advancesScreening of cytochrome P450 3A4 inhibitors <i>via in silico</i> and <i>in vitro</i> approaches.PMC9086869No. 7171012No. 81673509 No. 81573504Xiang QXia JCui YDu GLiu AMu GPang XZhang BZhao XfalseScreening of cytochrome P450 3A4 inhibitors <i>via in silico</i> and <i>in vitro</i> approaches.Cytochrome P450 3A4 (CYP3A4) is an important member of the CYP family and responsible for metabolizing a broad range of drugs. Potential drug-drug interactions (DDIs) caused by CYP3A4 inhibitors could lead to increasing risk of side-effects/toxicity or decreasing effectiveness. The evaluation of CYP3A4 inhibitory activity is time-consuming, labor-intensive, and costly, and it is necessary to establish virtual screening models for predicting CYP3A4 inhibitors. In this study, 4 classifier algorithms, including support vector machine (SVM), naive Bayesian (NB), recursive partitioning (RP), and K-nearest neighbor (KNN), were applied to discriminate CYP3A4 inhibitors from the non-inhibitors. Correlation analysis and stepwise linear regression methods were used for descriptor selection and optim2018-01-01T00:00:00Z2018 Oct2025-04-04T10:01:36.861Z2025-04-04T10:01:36.861ZS-EPMC90868693554706610.1039/c8ra06311g