MDM-Pred

MDM-Pred predicts metabolism of drug-like compounds by the human gut microbiota to assess microbial biotransformation of orally administered pharmaceuticals.

Key Features:

• Data foundation: Dataset of over 600 compounds compiled from more than eighty publications, including 329 compounds documented to undergo metabolism by the human gut microbiota.
• Modeling platform: Uses PASS software to construct three classification SAR (Structure-Activity Relationship) models.
• Metabolism Prediction Model: Predicts whether a compound is likely to be metabolized by the gut microbiota with a reported accuracy of 0.85.
• Bacterial Genera Identification Model: Identifies bacterial genera responsible for drug metabolism with an average prediction accuracy of 0.92.
• Biotransformation Reaction Estimation Model: Predicts types of biotransformation reactions occurring during gut microbiota-mediated drug metabolism with an average accuracy of 0.92.

Scientific Applications:

• Microbial metabolism prediction: Predicts whether orally administered pharmaceuticals will be metabolized by the human gut microbiota.
• Taxonomic attribution: Identifies bacterial genera likely responsible for specific drug biotransformations.
• Reaction-type estimation: Estimates classes or types of biotransformation reactions produced by the gut microbiota.
• Efficacy and safety assessment: Provides information to assess potential impacts on drug efficacy and adverse effects resulting from microbiota-mediated metabolism.
• Drug design support: Informs optimization of drug absorption and chemical design to minimize microbiome-related adverse reactions during drug development.

Methodology:

MDM-Pred uses PASS software to construct three classification SAR models trained on a curated dataset of over 600 compounds from more than eighty publications, including 329 compounds documented as metabolized by the human gut microbiota.