MetaPred: Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule

MetaPred: Prediction of Cytochrome P450 Isoform Responsible for Metabolizing a Drug Molecule Overview MetaPred is a computational platform developed for predicting the cytochrome P450 (CYP450) isoform responsible for metabolizing a drug molecule. The study focused on five major CYP isoforms: CYP3A4 CYP2D6 CYP1A2 CYP2C9 CYP2C19 These isoforms metabolize most therapeutic drugs in humans. Research Article Title: Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule Authors: Nitish K Mishra, Sandhya Agarwal, and Gajendra P. S. Raghava Journal: BMC Pharmacology (2010) DOI: https://doi.org/10.1186/1471-2210-10-8 https://github.com/Piyushh1104/Metapred.git Background Cytochrome P450 enzymes are involved in drug metabolism and biotransformation. Predicting the CYP isoform responsible for metabolizing a drug is important for: ADMET analysis Drug discovery Toxicity studies Drug-drug interaction analysis Pharmacokinetic profiling Dataset Main Dataset Total molecules: 216 CYP3A4 substrates: 111 CYP2D6 substrates: 47 CYP1A2 substrates: 29 CYP2C9 substrates: 20 CYP2C19 substrates: 19 Independent Dataset Total molecules: 146 Descriptor Calculation The study used: TSAR ADMEWORKS Chemistry Development Kit (CDK) A total of 2392 molecular descriptors were initially calculated. After feature selection, 41 descriptors were used for SVM model development.