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1. 发明申请

US20120084012A1 METHOD FOR PREDICTING ACTIVATION ENERGY USING ATOMIC FINGERPRINT DESCRIPTOR OR ATOMIC DESCRIPTOR 有权
标题翻译：使用原子指纹描述符或原子描述符预测激活能量的方法
公开(公告)号：US20120084012A1
公开(公告)日：2012-04-05
申请号：US13277929
申请日：2011-10-20
申请人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
发明人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
IPC分类号： G06F19/10
CPC分类号： G06F19/704 , G06F19/702 , G06F19/706 , G06F19/709
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.
摘要翻译：本发明提供了一种构建原子指纹描述符数据库的方法。本发明提供一种使用原子指纹描述符和原子描述符来预测激活能的方法，该方法包括以下步骤：（i）计算衬底的原子指纹描述符; （ii）将计算的原子指纹描述符与构建的原子指纹描述符数据库进行比较，以选择细胞色素P450介导代谢发生的原子位置; 和（iii）使用原子描述符预测所选原子位置的活化能。此外，本发明提供了使用有效原子描述符预测CYP450介导的I期代谢的活化能的方法。具体地，本发明提供了一种使用包括有效原子描述符的方程式来预测细胞色素P450介导的氢提取或细胞色素P450-芳族羟基化中的四面体中间体形成的活化能的方法。

2. 发明授权

US08793078B2 Method for predicting activation energy using atomic fingerprint descriptor or atomic descriptor 有权
标题翻译：使用原子指纹描述符或原子描述符预测活化能的方法
公开(公告)号：US08793078B2
公开(公告)日：2014-07-29
申请号：US13277929
申请日：2011-10-20
申请人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
发明人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
IPC分类号： G01N33/00 , G01N33/50 , G06G7/58 , G06F19/00
CPC分类号： G06F19/704 , G06F19/702 , G06F19/706 , G06F19/709
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.
摘要翻译：本发明提供了一种构建原子指纹描述符数据库的方法。本发明提供一种使用原子指纹描述符和原子描述符来预测激活能的方法，该方法包括以下步骤：（i）计算衬底的原子指纹描述符; （ii）将计算的原子指纹描述符与构建的原子指纹描述符数据库进行比较，以选择细胞色素P450介导代谢发生的原子位置; 和（iii）使用原子描述符预测所选原子位置的活化能。此外，本发明提供了使用有效原子描述符预测CYP450介导的I期代谢的活化能的方法。具体地，本发明提供了一种使用包括有效原子描述符的方程式来预测细胞色素P450介导的氢提取或细胞色素P450-芳族羟基化中的四面体中间体形成的活化能的方法。

3. 发明申请

US20110213558A1 METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR 审中-公开
公开(公告)号：US20110213558A1
公开(公告)日：2011-09-01
申请号：US13001579
申请日：2009-11-12
申请人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
发明人： Ky Youb Nam , Kyoung Tai No , Doo Nam Kim , Won Seok Oh , Sung Kwang Lee , Ji Hoon Jung , Kwang Hwi Cho , Chang Joon Lee
IPC分类号： G06F19/00
CPC分类号： G16C20/30 , G16C20/10 , G16C20/50 , G16C20/90
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. The method of the invention can rapidly predict activation energy for phase I metabolites at a practical level without having to perform a docking experiment between any additional CYP450 and the substrate, or a quantum mechanical calculation, thereby making it easier to develop new drugs using a computer. Also, the present invention may propose a strategy for increasing the bioavailability of drugs through the avoidance of metabolites based on the possibility of drug metabolism. Furthermore, the method of the present invention proposes new empirical approaches which can also be easily applied to activation energies for various chemical reactions, and makes it possible to explain physical and chemical factors that determine activation energy. In addition, through the prediction of activation energy according to the present invention, it is possible to predict i) metabolic products, ii) the relative rate of metabolism, iii) metabolic regioselectivity, iv) metabolic inhibition, v) drug-drug interactions, and vi) the toxicity of a metabolite.

4. 发明授权

US07136579B2 Method of and apparatus for selecting subtitles from an optical recording medium 失效
公开(公告)号：US07136579B2
公开(公告)日：2006-11-14
申请号：US10082166
申请日：2002-02-26
申请人： Doo-nam Kim
发明人： Doo-nam Kim
IPC分类号： H04N5/91
CPC分类号： H04N5/445 , H04N21/4325 , H04N21/4856 , H04N21/4884
摘要： A system for reproducing a subtitle from an optical recording medium and a method thereof. The system reconfigures a subtitle menu during reproducing data from an optical disc and selects the reconfigured menu in order to play the optical disc. The method includes selecting a play menu from the optical recording medium to be played, reconfiguring and storing menu execution information, and executing the play menu previously reconfigured whenever playing the previously played optical disc or a newly played optical disc. Once a setup menu is reconfigured before or during playing of the disc. the previously configured menu is applied when the optical disc is played again or a new optical disc is played.

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