The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Jul. 29, 2014
Filed:
Oct. 20, 2011
KY Youb Nam, Gyeonggi-Do, KR;
Kyoung Tai NO, Seoul, KR;
Doo Nam Kim, Seoul, KR;
Won Seok OH, Gyeonggi-Do, KR;
Sung Kwang Lee, Seoul, KR;
Ji Hoon Jung, Seoul, KR;
Kwang Hwi Cho, Seoul, KR;
Chang Joon Lee, Seoul, KR;
Ky Youb Nam, Gyeonggi-Do, KR;
Kyoung Tai No, Seoul, KR;
Doo Nam Kim, Seoul, KR;
Won Seok Oh, Gyeonggi-Do, KR;
Sung Kwang Lee, Seoul, KR;
Ji Hoon Jung, Seoul, KR;
Kwang Hwi Cho, Seoul, KR;
Chang Joon Lee, Seoul, KR;
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.