DruMAP

DruMAP predicts drug metabolism and pharmacokinetics (DMPK) parameters from chemical structures to support analysis of pharmacokinetic properties of compounds.

Key Features:

• Database composition: Extensive database combining curated DMPK data from public sources and proprietary experimental data collected under standardized conditions.
• Predicted DMPK parameters: Large set of predicted DMPK parameters generated by internal prediction algorithms.
• Multi-parameter prediction: Simultaneous prediction of multiple DMPK parameters for novel compounds not present in the database using chemical-structure-based models.
• Integration of data and models: Integration of the curated database with advanced predictive programs to enable prediction and analysis.
• Query capabilities: Flexible search system enabling precise queries of the database.
• Database scale: Contains over 30,000 chemical compounds, approximately 40,000 activity values, and around 600,000 predicted values.

Scientific Applications:

• Pharmacokinetic property exploration: Exploration of experimental and predicted pharmacokinetic properties for compounds of interest.
• Early drug-development assessment: Rapid assessment and optimization of pharmacokinetic profiles for new drug candidates during early drug development.
• DMPK prediction for unmeasured compounds: Prediction and analysis of DMPK parameters for compounds lacking experimental measurements.

Methodology:

Combines a curated DMPK database with advanced predictive programs (internal prediction algorithms) to compute DMPK parameter predictions from chemical structures.