Patent Number: 8,793,078

Title: Method for predicting activation energy using atomic fingerprint descriptor or atomic descriptor

Abstract: The present invention provides a method for constructing a database of atomic fingerprint descriptors. The invention provides a method for predicting activation energy using an atomic fingerprint descriptor and an atomic descriptor, the method comprising the steps of: (i) calculating the atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the constructed atomic fingerprint descriptor database to select an atomic position where cytochrome P450-mediated metabolism occurs; and (iii) predicting activation energy for the selected atomic position using an atomic descriptor. Also, the invention provides a method of predicting the activation energy of CYP450-mediated phase I metabolism using effective atomic descriptors. Specifically, the invention provides a method of predicting the activation energy either for cytochrome P450-mediated hydrogen abstraction or for tetrahedral intermediate formation in cytochrome P450-aromatic hydroxylation using equations including effective atomic descriptors.

Inventors: Nam; Ky Youb (Gyeonggi-Do, KR), No; Kyoung Tai (Seoul, KR), Kim; Doo Nam (Seoul, KR), Oh; Won Seok (Gyeonggi-Do, KR), Lee; Sung Kwang (Seoul, KR), Jung; Ji Hoon (Seoul, KR), Cho; Kwang Hwi (Seoul, KR), Lee; Chang Joon (Seoul, KR)

Assignee: Bioinformatics & Molecular Design Research Center

International Classification: G01N 33/00 (20060101); G06G 7/58 (20060101); G01N 33/50 (20060101)

Expiration Date: 7/29/12018