Patent ID: 6643591
Filing Date: 2003-11-04
Classification: C12Q,G01N,G16B

Abstract:
A computer implemented method for predicting the regiospecific metabolism of a compound metabolized by one or more enzymes with broad substrate specificity, the method comprising:(a) providing one or more equations, each relating one or more quantum chemical descriptors to the activation energy of a metabolic transformation of a functional group on the compound, where the one or more equations (i) do not account for steric interactions of the compound with the one or more enzymes, and (ii) were generated by parameterizing one or more expressions for quantum chemical activation energy with experimental data; (b) applying the one or more equations to two or more separate functional groups on the compound to thereby predict an activation energy value associated with the metabolic transformation of each of the two or more separate functional groups; and (c) predicting the regiospecific metabolism of the compound based on the activation energy values identified at (b).