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1.发明公开Method of construction and selection of virtual libraries in combinatorial chemistry 审中-公开一种用于在组合化学制备和虚拟存储库的选择过程
公开(公告)号：EP1628234A1
公开(公告)日：2006-02-22
申请号：EP04425416.7
申请日：2004-06-07
IPC分类号： G06F19/00
摘要： A method of construction and selection of virtual libraries in combinatorial chemistry is described, comprising the steps of: preparing a three-dimensional structure of a target macromolecule (PROT); determining one or more receptor sites of the macromolecular target (PROT); creating a first virtual library (300) of compounds starting with at least one input library (100;200); calculating a plurality of molecular descriptors for each molecule of the first virtual library (300), generating a second virtual library (400) containing each molecule of the first library (100; 200; 50) and the values of the molecular descriptors; selecting a representative subset (500) of the second virtual library (400); calculating for each molecule belonging to the representative subset a value of a quantity ( E dock ) associated with the formation of a bond between the target macromolecule (PROT) and each molecule belonging to the representative subset (500); and obtaining by way of simulation through "Machine Learning" methods for each molecule of a plurality of molecules of the second virtual library (400) and not belonging to the representative subset (500) a value of the quantity ( E dock ) associated with the formation of a bond between the macromolecular target (PROT) and each molecule of a plurality of molecules not belonging to the representative subset (500).
摘要翻译： 描述构造和组合化学文库虚拟选择的方法，包括以下步骤：制备一个靶大分子（PROT）的三维结构; 大分子靶的确定性开采的一个或多个受体结合位点（PROT）; 创建化合物的第一虚拟库（300）开始的至少一个输入库（100; 200）; 计算分子描述符的多个用于第一虚拟库（300）的每个分子，生成包含所述第一文库的每个分子中的第二虚拟库（400）（100; 200; 50）和分子描述符的值; 选择所述第二虚拟库（400）的代表子集（500）; 计算对于属于代表子集的量（E坞）的值与目标大分子（PROT）和属于代表子集（500）的每个分子之间的键的形成相关联的每个分子; 和通过对属于代表子集（500）与所述相关联的量（E坞）的值的第二虚拟库（400），而不是分子的多个每分子“机器学习”方法，通过模拟的方式获得 形成大分子靶（PROT）和不属于该代表子集（500）的分子的多个每个分子之间的键的。
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