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What is the Metabolism Module?
Metabolism plays a critical role in the bioavailability of drugs, food additives, agrochemicals, and industrial chemicals. It is also important in understanding drug-drug interactions (DDI). The cytochrome P450 enzymes (CYPs) are probably the most significant class of Phase I metabolizing enzymes, accounting for the majority of Phase I metabolic transformations of most drugs. Knowledge of the specific metabolites resulting from these transformations is often important in understanding toxicities, efficacy (in the case of prodrugs), and clearance, along with many other key aspects of drug pharmacokinetics. Thus, models for metabolite prediction can very useful in drug design and toxicity.
The Metabolism Module in ADMET Predictor allows you to predict:
- Cytochrome P450 sites of metabolism and metabolites for nine CYP isoforms
- CYP kinetic parameters (Km, Vmax, CLint) for the five major drug metabolizing CYPs
- CYP inhibition for the five major drug metabolizing CYPs
- Human and rat liver microsomal unbound intrinsic clearance
- UGT substrate for nine UGT isoforms
The HLM CLint models were updated with additional data in ADMET Predictor 9.0.
All 9 CYP substrate, all five CYP inhibition, and all nine UGT substrate models were rebuilt to improve their estimates of prediction confidence
Additional information on this module is provided below.