WhichCyp

WhichCyp predicts which human cytochrome P450 (P450) isoforms are inhibited by a given molecule to assess potential impacts on drug metabolism and xenobiotic detoxification.

Key Features:

• Predictive Capability: Predicts inhibition potential across five major human P450 isoforms using a classification model.
• Target Isoforms: Reports inhibition for CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4.
• Algorithm: Implements support vector machines (SVMs) as the classification algorithm.
• Training Data: Models are constructed from high-throughput experimental data.
• Molecular Signatures: Utilizes molecular signatures derived from the dataset to inform predictions.

Scientific Applications:

• Drug Development: Predicting P450 inhibition supports assessment of drug-drug interaction risk and dosing considerations.
• Toxicology Studies: Identifying potential P450 inhibitors aids evaluation of metabolic stability and safety profiles of compounds.
• Personalized Medicine: Inhibition profiles can inform tailoring treatments based on individual metabolic enzyme interactions.

Methodology:

Support vector machines (SVMs) trained on molecular signatures derived from high-throughput experimental data are used to classify inhibition of the five human P450 isoforms.