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| Type |
Poster Presentation |
| Area |
의약화학 |
| Room No. |
포스터발표장 |
| Time |
4월 20일 (목요일) 11:00~12:30 |
| Code |
MEDI.P-432 |
| Subject |
Development of phase 1 and phase 2 drug metabolism prediction model |
| Authors |
신성은, 황성보1, 서명원1, 신현길1, 노경태1,*
(사)분자설계연구소 화학생물정보연구팀, Korea
1연세대학교 생명공학과, Korea
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| Abstract |
Toxicity and efficacy of drug can be altered through metabolism reactions in hepatocyte; therefore, prediction on drug metabolism in early phase can give benefits in drug discovery process. In this work, phase I and phase II metabolism prediction models were introduced. Phase I reactions of drug metabolism are mainly driven by cytochrome P450 enzymes (CYPs), which modify functional groups on drug. For phase I metabolism, metabolized site in the molecule, called the site of metabolism (SOM) was predicted by binding energy with the molecule and the CYPs, and activation energy of SOM with heme group of CYPs. Majority of phase II reactions is conjugation reaction, adding certain molecules on the xenobiotics. For phase II metabolism, classification models were developed to predict whether the molecule is a substrate of UDP-glucuronosyltransferases (UGTs). Consensus approach was applied to predict phase II metabolism with support vector machine and logistic regression models. |
| E-mail |
seshin@bmdrc.org |
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119th General Meeting of the KCS