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1. 发明专利

JP2003325076A Method for profiling action of compound on organism 审中-公开
标题翻译：化合物对有机物进行分类的方法
公开(公告)号：JP2003325076A
公开(公告)日：2003-11-18
申请号：JP2002136752
申请日：2002-05-13
申请人： Akiko Itai , 昭子板井
发明人： ITAI AKIKO
IPC分类号： A01K67/00 , G01N33/15 , G06F19/12 , G06Q10/00 , G06Q50/00 , G06Q50/10 , G06Q50/22 , G06Q50/24 , G06F17/60
摘要： PROBLEM TO BE SOLVED: To provide a means with which a target molecule is estimated, the profile of efficacy of a medicine is estimated, adverse effects and toxicities are predicted and a compound is selected by quantitatively and integratively describing action on an organism so as to profile the action. SOLUTION: The method for estimating the biological functions and/or diseases related to the target molecule of an arbitrary object compound comprises administering the object compound to an organism material or an animal and measuring and analyzing a quantitative fluctuation and/or a time fluctuation to provide one or more observation molecules of already-known and/or unknown biological functions. COPYRIGHT: (C)2004,JPO
摘要翻译：要解决的问题：为了提供估计目标分子的方法，估计药物的功效概况，预测不良反应和毒性，并通过定量和整体地描述对生物体的作用来选择化合物以便剖析动作。解决方案：用于估计与任意目标化合物的靶分子相关的生物学功能和/或疾病的方法包括将目标化合物施用于生物材料或动物，并测量和分析定量波动和/或时间波动以提供已知和/或未知的生物功能的一个或多个观察分子。版权所有（C）2004，JPO

2. 发明专利

JP2008233093A Profiling method of chemical action on living body by compound and its usage 审中-公开
标题翻译：化合物对生物体的化学作用的分析方法及其用途
公开(公告)号：JP2008233093A
公开(公告)日：2008-10-02
申请号：JP2008099352
申请日：2008-04-07
申请人： Akiko Itai , Iyaku Bunshi Sekkei Kenkyusho:Kk , 昭子板井 , 株式会社医薬分子設計研究所
发明人： ITAI AKIKO
IPC分类号： G01N33/50 , G01N33/15
摘要： PROBLEM TO BE SOLVED: To provide means for presuming target molecule and then medicinal profile, predicting side effects or toxicity to sort chemical compounds by quantitatively describing actions on living body in an integrative manner to make profiling.
SOLUTION: This method intends to analyze quantitative variation and/or time variation of the observed molecule verified by administering an optional target compound to biological material or animal, without analyzing the above biological material or animal itself, through use of biomolecule network including information on relation between biomolecule and biological event, presuming biological functions and/or disease in which the target molecule of the above target compound may involve.
COPYRIGHT: (C)2009,JPO&INPIT
摘要翻译：要解决的问题：提供用于通过以综合方式定量描述对活体的作用来进行分析，以提供用于推定靶分子，然后通过药物特征，预测副作用或毒性来分类化合物的方法。解决方案：该方法旨在分析通过向生物材料或动物施用任选的目标化合物而验证的观察分子的定量变化和/或时间变化，而不通过使用生物分子网络分析上述生物材料或动物本身，包括关于生物分子与生物事件之间的关系的信息，假设上述目标化合物的靶分子可能涉及的生物功能和/或疾病。版权所有（C）2009，JPO＆INPIT

3. 发明专利

JP2005122750A Method of generating database for searching new ligand compound from three-dimensional structure database 有权
标题翻译：从三维结构数据库中搜索新配位化合物的数据库生成方法
公开(公告)号：JP2005122750A
公开(公告)日：2005-05-12
申请号：JP2004317749
申请日：2004-11-01
申请人： Akiko Itai , 昭子板井
发明人： ITAI AKIKO , MIZUTANI SANEHO
IPC分类号： G06F17/30 , G06F19/00 , G06F19/16
摘要： PROBLEM TO BE SOLVED: To provide a method of generating a three-dimensional structure database, for use in searching ligand compounds of a biopolymer from a three-dimensional structure database. SOLUTION: The method comprises a first step (i) of preparing dummy atoms at positions of hetero atoms which is to be the partner of hydrogen bonding of a hydrogen-bonding functional group, in accordance with the three-dimensional coordinates of a biopolymer; a second step (ii) of selecting one of trial compounds and comparing distances between dummy atoms with the distances between hydrogen-bonding hetero atoms in the trial compound, while varying conformation of the trial compound and docking the biopolymer and the trial compound to generate a structure of a complex, and evaluating an interaction between the biopolymer and the trial compound to search the most stable complex structure; a third step (iii) of deciding the trial compound as a ligand candidate compound, on the basis of the value of an interaction energy between the biopolymer and the trial compound in the most stable complex structure; and a fourth step (iv) of repeating the second and third steps for all trial compounds. COPYRIGHT: (C)2005,JPO&NCIPI
摘要翻译：要解决的问题：提供一种生成三维结构数据库的方法，用于从三维结构数据库搜索生物聚合物的配体化合物。解决方案：该方法包括：在氢键合官能团的氢键合作用物质的杂原子的位置上制备虚拟原子的第一步骤（i），根据a的三维坐标生物聚合物; 选择试验化合物之一并比较试验化合物中的氢键杂原子之间的虚拟原子之间的距离，同时改变试验化合物的构象并对接生物聚合物和试验化合物以产生复合物的结构，并评估生物聚合物与试验化合物之间的相互作用，以搜索最稳定的复杂结构; 基于最稳定的复合结构中的生物聚合物和试验化合物之间的相互作用能的值，决定试剂化合物作为配体候选化合物的第三步骤（iii）以及对于所有试验化合物重复第二和第三步骤的第四步骤（iv）。版权所有（C）2005，JPO＆NCIPI

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