发明名称 |
METHOD FOR PREDICTING ACTIVATION ENERGY USING ATOMIC FINGERPRINT DESCRIPTOR OR ATOMIC DESCRIPTOR |
摘要 |
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. |
申请公布号 |
US2012084012(A1) |
申请公布日期 |
2012.04.05 |
申请号 |
US201113277929 |
申请日期 |
2011.10.20 |
申请人 |
NAM KY YOUB;NO KYOUNG TAI;KIM DOO NAM;OH WON SEOK;LEE SUNG KWANG;JUNG JI HOON;CHO KWANG HWI;LEE CHANG JOON;BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER |
发明人 |
NAM KY YOUB;NO KYOUNG TAI;KIM DOO NAM;OH WON SEOK;LEE SUNG KWANG;JUNG JI HOON;CHO KWANG HWI;LEE CHANG JOON |
分类号 |
G06F19/10;G06F19/00;G06F19/16 |
主分类号 |
G06F19/10 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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