MetaPASS

MetaPASS analyzes and predicts the biological activity spectra of drug-like organic compounds and their metabolites to integrate parent and metabolite pharmacological activity profiles for drug discovery and development.

Key Features:

• Integrated Activity Profile Analysis: Generates integrated biological activity profiles by considering both parent compounds and their biotransformation products (metabolites).
• Biotransformation Network Creation: Creates custom biotransformation networks and analyzes pre-existing networks for over 950 compounds sourced from ChEBML and DrugBank databases.
• Predictive Accuracy: Leverages PASS Refined to predict up to 1,333 biological activities with average accuracy exceeding 0.97 as determined by leave-one-out cross-validation.

Scientific Applications:

• Drug Discovery: Provides predictions of probable biological activities for parent compounds and metabolites to support identification of novel pharmaceutical candidates.
• Drug Repurposing: Analyzes complex activity spectra to identify potential new therapeutic uses for existing drugs.
• Optimization of Pharmaceutical Agents: Reveals potential off-target effects and metabolite contributions to aid optimization of compound activity profiles.

Methodology:

Integration of biotransformation data with predictive modeling through construction and analysis of biotransformation networks and activity prediction using PASS Refined with performance assessed by leave-one-out cross-validation.