1. A method for constructing a database of atomic fingerprint descriptors, the method comprising the steps of: (i) calculating the atomic fingerprint descriptor of a substrate, which is represented by the following equation 1; (ii) predicting activation energy for an atomic position using an atomic descriptor; (iii) predicting cytochrome P450-mediated metabolism using the predicted activation energy; and (iv) comparing the predicted metabolism with experimental metabolism and storing whether the metabolism occurs: 
 Xabc  [Equation 1] wherein X is the chemical symbol of an atom; a is a bond indicator that indicates the number of atoms bonded; b is a ring indicator that indicates whether the atom is part of a ring; and c is an aromatic indicator that indicates whether the atom is an aromatic atom.