发明名称 |
Method for Searching Compound Databases Using Topomeric Shape Descriptors and Pharmacophoric Features Identified by a Comparative Molecular Field Analysis (CoMFA) Utilizing Topomeric Alignment of Molecular Fragments |
摘要 |
A CoMFA 3D QSAR shape analysis may be performed on molecules arising from the same activity series that may be decomposed/viewed as assemblies of discrete identifiable subunits. The disclosed method provides for identifying in databases of whole molecules those molecular subunits that possess the same shape or shape and feature characteristics as the subunits of molecules used to perform the CoMFA analysis. Additionally, the method provides for estimation of the likely biological activity of molecules assembled from the subunits identified in the molecular database.
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申请公布号 |
US2009228463(A1) |
申请公布日期 |
2009.09.10 |
申请号 |
US20080045511 |
申请日期 |
2008.03.10 |
申请人 |
CRAMER RICHARD D;CAMPBELL BRIAN |
发明人 |
CRAMER RICHARD D.;CAMPBELL BRIAN |
分类号 |
G06F7/06;G06F17/30 |
主分类号 |
G06F7/06 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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