MetaTox

MetaTox predicts biological activity spectra of drug-like compounds and their metabolites resulting from human biotransformations using predictive algorithms and integrated biochemical databases.

Key Features:

• Metabolite Prediction: Predicts potential metabolites of xenobiotics using computational methods.
• Biological Activity Estimation: Applies the PASS (Prediction of Activity Spectra for Substances) algorithm to estimate activity profiles for parent compounds and predicted metabolites using a training set of over 1,900 biological activities with average prediction accuracy >0.97.
• Database Integration: Integrates ChEMBL, MetXBIODB, and DrugBank to access metabolic networks for more than 2,000 drugs and enable identification of substances with similar properties or metabolic pathways.

Scientific Applications:

• Pharmacology and Toxicology Research: Predicts how drugs and their metabolites may behave in humans to inform assessment of therapeutic effects and adverse reactions.
• Drug Development and Safety Assessment: Provides predicted activity spectra for parent compounds and metabolites to support safety and efficacy evaluations.
• Metabolic Network Analysis: Enables comparison of metabolic networks and the search for substances with similar metabolic pathways using integrated database information.

Methodology:

Combines computational metabolite prediction methods with the PASS algorithm trained on a dataset of over 1,900 biological activities and integrates ChEMBL, MetXBIODB, and DrugBank data for analyses of metabolic networks.