Use of computational and experimental data to model organic compound reactivity in cytochrome P450 mediated reactions and to optimize the design of pharmaceuticals

摘要

The present invention is directed to the use of computational and other experimental data in the design of new pharmaceuticals, and in predicting the metabolism and toxicological profiles thereof. Computational and other information is used to further understand drug metabolism and toxicology, particulary in relation to monooxygenase enzymes, such as those of the CYP system, that are involved in drug metabolism. Information derived according to the practice of the invention is useful in determining the clearance or half-life of drugs, and the nature and toxicity of byproducts resulting from their metabolism. The invention provides novel and powerful new approaches to drug design.