RS-WebPredictor

RS-WebPredictor predicts cytochrome P450 (CYP) isozyme-specific sites of metabolism and regioselectivity for small molecules.

Key Features:

• CYP Isozyme-Specific Modeling: Predicts metabolic sites across multiple CYP isozymes to support detailed metabolic profiling.
• Regioselectivity Prediction: Identifies specific atomic positions within a molecule susceptible to CYP-mediated metabolism, enabling site-specific liability assessment.

Scientific Applications:

• Drug Metabolism and Lead Optimization: Evaluates CYP-mediated metabolic liabilities to guide structural modification and improve metabolic stability in drug discovery.

Methodology:

RS-WebPredictor encodes molecular structures and applies computational prediction models to estimate CYP isozyme interactions and regioselective metabolic sites, supporting rapid high-throughput analysis.