Patent ID: 8793078

Claim:
A method for constructing a database of atomic fingerprint descriptors by a processor for predicting a reaction rate for a cytochrome P450-mediated reaction on a substrate, the method comprising the steps of: (i) providing an atomic fingerprint descriptor of a substrate, which is obtained by characterizing one or more atomic positions of the substrate according to the following Equation 1: Xabc [Equation 1] wherein X is the chemical symbol of an atom; a is a bond indicator noting the number of atoms bonded; b is a ring indicator noting whether the atom is part of a ring; and c is an aromatic indicator noting whether the atom is an aromatic atom; (ii) calculating an activation energy for the one or more atomic positions of step (i) based on two or more atomic descriptors which valuate atomic interactions at said atomic position, wherein the two or more atomic descriptors are selected from the group consisting of [δ het ], [max(δ heavy )], [μ C—H ], [ ∑ i R . C . ⁢ α i ] , [δ H ], and [mean (α alpha )]; (iii) predicting a reaction rate for a cytochrome P450-mediated reaction by introducing the calculated activation energy obtained in step (ii) into an Arrhenius equation; (iv) performing a statistical correlation which relates the predicted reaction rate of step (iii) with an experimental reaction rate; and (v) storing the predicted reaction rate, the experimental reaction rate, and the statistical correlation for each atomic fingerprint descriptor of the substrate, into a database of atomic fingerprint descriptors for predicting reaction rates for cytochrome P450-mediated reactions of a substrate.