XenoSite

XenoSite predicts sites of metabolism (SOMs) on small molecules by cytochrome P450 (P450) enzymes to assess P450-mediated modifications relevant to drug metabolism and safety.

Key Features:

• Site-of-metabolism (SOM) prediction: Predicts atomic sites on small molecules likely to be modified by cytochrome P450 enzymes.
• Per-atom likelihood visualizations: Produces visualizations that illustrate the probability of each atomic site being a site of metabolism across multiple P450 enzymes.
• Input formats: Accepts Structure Data File (SDF) and SMILES (Simplified Molecular Input Line Entry System) chemical formats.
• Exportable results: Provides predictions as flat files that can be downloaded for further analysis.

Scientific Applications:

• Drug metabolism and safety assessment: Identifies P450-mediated metabolic hotspots to inform evaluation of drug efficacy and safety.
• Lead optimization: Guides medicinal chemistry efforts to modify structures and reduce metabolic liability by highlighting SOMs.
• Metabolic pathway analysis: Supports interpretation of potential P450-mediated biotransformations of small molecules.

Methodology:

Computational model predicts sites of metabolism on small molecules, generates per-atom likelihood visualizations for various cytochrome P450 enzymes, accepts SDF and SMILES input, and outputs predictions as flat files.