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1. 发明申请

US20100205214A1 Method for Creating Virtual Compound Libraries Within Markush Structure Patent Claims 审中-公开
标题翻译：在马库什结构专利权利要求中创建虚拟复合库的方法
公开(公告)号：US20100205214A1
公开(公告)日：2010-08-12
申请号：US12632139
申请日：2009-12-07
申请人： Anton Fliri , Erwan Moysan , Matthias Nolte
发明人： Anton Fliri , Erwan Moysan , Matthias Nolte
IPC分类号： G06F17/30
CPC分类号： G16C20/40 , G16B35/00 , G16C20/60 , G16C20/90
摘要： A machine-implemented method creates collections of chemical structures exhibiting a certain degree of structural similarity with exemplified compounds. Specific examples are extracted from a patent. Molecular structure fingerprints are calculated for the specific examples. Markush structure topology information is obtained from a patent database. Virtual libraries are enumerated using the Markush structure topology information extracted from the database. Molecular structure fingerprint similarity of exemplified compounds is identified by comparing the fingerprints with the molecular fingerprints calculated from a randomly enumerated set of chemical compounds. A subset of randomly enumerated chemical structures, which exhibit a similarity range within a user specified similarity range with the fingerprint calculated from the exemplified compounds, is then selected.
摘要翻译：机器实现的方法产生与示例化合物具有一定程度的结构相似性的化学结构的集合。从专利中提取具体实例。计算具体实例的分子结构指纹。马库什结构拓扑信息从专利数据库获得。使用从数据库提取的马库什结构拓扑信息枚举虚拟库。通过将指纹与随机列举的化合物组合计算的分子指纹进行比较来鉴定示例化合物的分子结构指纹相似性。然后选择随机列举的化学结构的子集，其在用户指定的相似性范围内显示与由示例化合物计算的指纹的相似性范围。

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