发明名称 |
System and method for comparative molecular moment analysis (CoMMA) |
摘要 |
A computer-based method and system describes molecules in a most fundamental and compact way using a set of attributes of the molecule derived from data representing the atomic structure and atomic charge of the molecule. The attributes include the shape of the molecule as defined by the moment of inertia of the molecule, the charge distribution of the molecule as defined by a novel representation of molecular quadrupole, and/or attributes that represent the relationship of the shape to the charge distribution of the molecule. A set of these physical attributes are represented by a set of descriptors. The set of descriptors may be used for molecular matching and activity prediction, as well as in 3D-QSAR analysis. |
申请公布号 |
US5784294(A) |
申请公布日期 |
1998.07.21 |
申请号 |
US19950489271 |
申请日期 |
1995.06.09 |
申请人 |
INTERNATIONAL BUSINESS MACHINES CORPORATION |
发明人 |
PLATT, DANIEL ENOCH;SILVERMAN, BENJAMIN DAVID |
分类号 |
G06F17/50;G06F19/00;(IPC1-7):G06F15/46 |
主分类号 |
G06F17/50 |
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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