chapter  9
36 Pages

Cytochrome P450 Protein Modeling and Ligand Docking

Cytochromes P450 (CYPs) constitute the most important family of biotransformation enzymes and play an important role in the disposition of drugs and their pharmacological and toxicological effects. Early consideration of ADME-properties (absorption disposition, metabolism, and excretion) is increasingly seen as essential for efficient discovery and development of new drugs and drug candidates (1,2). Apart from the application of in vitro tools, this necessitates the application of novel in silico tools that can accurately predict ADME-properties of drug candidates already in early stages of the lead finding and optimization process (3-5).