way2drug

way2drug (MetaTox) predicts metabolites and xenobiotic excretion routes to support species-specific metabolism assessment in drug discovery.

Key Features:

• Metabolite Identification: Facilitates identification of metabolites relevant to xenobiotic metabolism pathways.
• SAR Models: Employs Structure-Activity Relationship (SAR) models to predict qualitative metabolite yields categorized as 'major', 'minor', 'trace', or 'negligible' and tailored by species and biological experimental systems.
• Xenobiotic Excretion Prediction: Predicts xenobiotic excretion routes depending on administration method across different species to inform pharmacokinetic analyses.
• Performance Metrics: Reports average prediction accuracy of 0.91 for qualitative metabolite yield and 0.89 for xenobiotic excretion.

Scientific Applications:

• Early-stage Metabolic Pathway Prediction: Predicts potential metabolic pathways early in the drug development process.
• Reduction of Experimental Burden: Supports prioritization of experimental studies by providing in silico metabolite and excretion predictions as alternatives to resource-intensive assays.
• Cross-species Metabolism Assessment: Provides species-specific metabolism insights to aid cross-species extrapolation of pharmacological data.

Methodology:

Uses Structure-Activity Relationship (SAR) models and a naïve Bayes classifier implemented within the PASS software framework to generate qualitative metabolite-yield and excretion predictions.