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    • 7. 发明授权
    • 약물의 2차 대사반응의 효소 선택성 예측에 관한 정보제공방법
    • 提供信息以预测代谢相II反应的酶选择性的方法
    • KR101090892B1
    • 2011-12-13
    • KR1020100085599
    • 2010-09-01
    • 사단법인 분자설계연구소
    • 남기엽강신문손한길오원석노경태
    • G06N3/12
    • G06N3/126G06F19/00
    • PURPOSE: A method of providing information for predicting the enzyme selectivity of metabolism phase II reactions is provided to solve the problem of absorption, distribution, metabolism, exhaustion which is expressed before chemical synthesis or clinical test in a new medicine development by using a GA-GA-SVM(Surface Vector Machine) model which has correlation related to the evaluation of a secondary metabolism response of drugs. CONSTITUTION: Structure/activation information of compound having the characteristic of tendency about a secondary metabolism enzyme. The compound is classified into tendency and inactivation compound about the secondary metabolism response enzyme by calculating an expresser of the compound. A final expresser is selected through parameter optimization by a GA(Genetic Algorithm) scheme and feature selection by the GA scheme.
    • 目的:提供一种提供预测代谢阶段II反应酶选择性的信息的方法,以解决在新药开发中化学合成或临床试验之前表达的吸收,分布,代谢,耗尽问题,通过使用GA- 与药物二级代谢反应评估相关的GA-SVM(表面向量机)模型。 构成:具有二次代谢酶趋势特征的化合物的结构/活化信息。 通过计算化合物的表达,将化合物分为关于次级代谢反应酶的倾向和失活化合物。 通过GA(遗传算法)方案的参数优化和GA方案的特征选择来选择最终表达式。