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.

A invenção atual é dirigida ao uso de dados computacionais e outros experimentais no projeto de pharmaceuticals novos, e em predizer o metabolism e os perfis toxicological disso. Informação computacional e outra é usada compreender mais mais o metabolism e o toxicology da droga, particulary com relação aos enzymes do monooxygenase, tais como aqueles do sistema de CYP, que são envolvidas no metabolism da droga. A informação derivou-se de acordo com a prática da invenção é útil em determinar o afastamento ou o half-life das drogas, e a natureza e o toxicity dos byproducts resultando de seu metabolism. A invenção fornece a novela e as aproximações novas poderosas à droga projetam.