Comprehensively-Curated Dataset of CYP450 Interactions: Enhancing Predictive Models for Drug Metabolism

We collected and organized a detailed dataset encompassing both substrates and non-substrates for six principal cytochrome P450 (CYP450) isozymes, responsible for 90\% of Phase I drug metabolism in humans. These isozymes, specifically CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4, play critical roles in the detoxification and metabolic processing of therapeutic compounds. The dataset, meticulously assembled, includes interactions with approximately 2000 compounds per enzyme, ensuring comprehensive coverage and high accuracy. Employing a combination of conventional machine learning techniques alongside advanced methodologies such as Graph Convolutional Networks (GCN), robust models have been developed to elucidate these drug-enzyme interactions. The dataset is poised to significantly contribute to fields requiring pharmacokinetic modeling, furthering drug development efforts and toxicological studies by providing an essential resource for the accurate prediction of metabolic pathways, thereby enhancing drug safety and efficacy assessments.Each CSV file contains four columns:Chemical nameSMILES notationLabels (where 1 indicates a substrate of CYP450 enzymes, and 0 indicates a non-substrate)Data sources