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1. 发明申请

WO0118627A3 METHOD AND APPARATUS FOR COMPUTER AUTOMATED DETECTION OF PROTEIN AND NUCLEIC ACID TARGETS OF A CHEMICAL COMPOUND 审中-公开
标题翻译：用于计算机自动检测化学化合物的蛋白质和核酸靶标的方法和设备
公开(公告)号：WO0118627A3
公开(公告)日：2001-05-17
申请号：PCT/SG0000138
申请日：2000-09-06
申请人： UNIV SINGAPORE , CHEN YU ZONG
发明人： CHEN YU ZONG
IPC分类号： C07K1/00 , G06F17/00 , G06F17/30 , G06F17/50
CPC分类号： C07K1/00
摘要： A method and apparatus are disclosed for computer-automated detection of putative protein and nucleic acid targets of a chemical compound. The disclosed method and apparatus have potential applications in identification of unknown or secondary therapeutic targets and targets related to side-effect and toxicity of drugs, lead compounds or natural products. A ligand-biomolecule inverse-docking approach is disclosed as the method for finding putative targets, which searches a biomolecular cavity database to find protein and nucleic acid cavities that a chemical compound can be docked into. Docking is by shape-matching between a chemical compound (in single or multiple conformations) and a cavity model (a sphere cluster) using a disclosed vector-vector matching algorithm. Docked ligand-biomolecule structures are subject to conformation optimization. Putative targets are selected by evaluation of both ligand-biomolecule interaction energy and binding competitiveness against known binders. A method is also disclosed for computer-automated generation of a biomolecular cavity database from protein and nucleic acid 3D structure database.
摘要翻译：公开了用于计算机自动检测化学化合物的推定蛋白质和核酸靶标的方法和设备。所公开的方法和装置可用于鉴定与药物，先导化合物或天然产物的副作用和毒性有关的未知或次要治疗靶标和靶标。公开了一种配体 - 生物分子逆对接方法作为寻找假定目标的方法，其搜索生物分子空腔数据库以找到化学化合物可以对接的蛋白质和核酸空腔。使用所公开的矢量 - 矢量匹配算法，通过化学化合物（单一或多重构象）和空腔模型（球簇）之间的形状匹配对接。停靠的配体 - 生物分子结构受到构象优化。通过评估配体 - 生物分子相互作用能和针对已知结合物的结合竞争性来选择推定目标。还公开了一种从蛋白质和核酸3D结构数据库计算机自动生成生物分子空腔数据库的方法。

2. 发明申请

WO2005031478A1 METHODS FOR SIMULATION OF BIOLOGICAL AND/OR CHEMICAL REACTION PATHWAY, BIOMOLECULES AND NANO-MOLECULAR SYSTEMS 审中-公开
标题翻译：生物和/或化学反应路径，生物分子和纳米分子系统的模拟方法
公开(公告)号：WO2005031478A1
公开(公告)日：2005-04-07
申请号：PCT/SG2004/000316
申请日：2004-09-28
申请人： NATIONAL UNIVERSITY OF SINGAPORE , CHEN, Yu, Zong , XU, Yong, Ping , CHEN, Jianzhong
发明人： CHEN, Yu, Zong , XU, Yong, Ping , CHEN, Jianzhong
IPC分类号： G05B17/02
CPC分类号： G06F19/12
摘要： A method for simulation of at least one biological and/or chemical reaction pathway comprising: preparing a map of at least one biological and/or chemical reaction pathway; constructing at least one set of binding and reaction equation from the pathway map; constructing at least one set of concentration equation for molecules of the pathway map; constructing an electronic circuit corresponding to every set of equation; determining simulation of pathway by measuring voltage at two or more connection points of the circuit. It is also provided a method for molecular dynamics simulation of biomolecules and/or nano-molecular systems comprising: constructing at least one set of equation representing the molecular dynamics of at least one molecule of the biomolecules and/or the nano-molecular systems; constructing an electronic circuit representing every set of equation; determining molecular dynamics simulation by measuring voltage at two or more connection points of the circuit.
摘要翻译：一种用于模拟至少一种生物和/或化学反应途径的方法，包括：制备至少一种生物和/或化学反应途径的图谱; 从路径图构建至少一组结合和反应方程; 为路径图的分子构建至少一组浓度方程; 构建对应于每一组方程的电子电路; 通过测量电路的两个或多个连接点处的电压来确定路径的模拟。还提供了生物分子和/或纳米分子系统的分子动力学模拟的方法，包括：构建代表生物分子和/或纳米分子系统的至少一个分子的分子动力学的至少一组方程; 构建代表每一组方程的电子电路; 通过测量电路两个或多个连接点处的电压来确定分子动力学模拟。

3. 发明申请

WO2005036444A1 APPARATUS AND METHOD FOR DETERMINING THE HEALTH EFFECTS ASSOCIATED WITH VARIOUS PRODUCTS 审中-公开
标题翻译：用于确定与各种产品相关的健康效果的装置和方法
公开(公告)号：WO2005036444A1
公开(公告)日：2005-04-21
申请号：PCT/SG2004/000340
申请日：2004-10-15
申请人： NATIONAL UNIVERSITY OF SINGAPORE , CHEN, Yu Zong , SAUNDERS, Peter , CAO, Zhi Wei
发明人： CHEN, Yu Zong , SAUNDERS, Peter , CAO, Zhi Wei
IPC分类号： G06F19/00
CPC分类号： G06F19/324 , G06F19/00 , G06F19/326 , G06F19/3456 , G06Q50/22
摘要： There is provided an apparatus and method for determining health effect of a selected product, or products(s) providing a selected health effect. The apparatus comprises a database of products and associated health effects; an input for a user to input the selected product or selected health effect; a processor for determining health effect of the selected product from the database and/or for determining product(s) from the database providing the selected health effect; and an output for outputting information to the user. The method comprises the steps of providing a database of products and associated health effects; inputting the selected product or selected health effect into a user input; determining health effect of the selected product from the database, or product(s) from the database providing the selected health effect; and outputting information to the user.
摘要翻译：提供了用于确定所选产品或提供所选健康效果的产品的健康影响的装置和方法。该装置包括产品数据库和相关的健康影响; 输入用户输入所选择的产品或选定的健康效果; 用于从数据库确定所选产品的健康影响和/或用于从提供所选健康效果的数据库中确定产品的处理器; 以及用于向用户输出信息的输出。该方法包括提供产品数据库和相关健康效果的步骤; 将所选择的产品或所选的健康效果输入到用户输入中; 确定来自数据库的所选产品的健康影响，或提供所选健康效果的来自数据库的产品; 并向用户输出信息。

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