发明名称 |
Cell based binning methods and cell coverage system for molecule selection |
摘要 |
A cell-based binning method ("Data Driven" binning method) allows the inclusion of all molecules, generates a high percentage of occupied cells, and provides adequate division of the molecules in the low-dimensional subspaces (typically all one-dimension (1-D), two-dimension (2-D), and three-dimension (3-D) subspaces). A chemical space coverage criterion ("Uniform Cell Coverage (UCC)" criterion) measures the uniformity of coverage of the molecules selected. A fast exchange design algorithm ("fast exchange UCC" algorithm) that minimizes the number of searches of the candidate points while maximizing the number of exchanges during each pass through the candidate points. This method is many times faster than previous exchange algorithms and generates designs with good coverage properties. |
申请公布号 |
US6850876(B1) |
申请公布日期 |
2005.02.01 |
申请号 |
US20000564210 |
申请日期 |
2000.05.04 |
申请人 |
SMITHKLINE BEECHAM CORPORATION |
发明人 |
LAM RAYMOND L. H.;WELCH WILLIAM J.;YOUNG SIDNEY STANLEY |
分类号 |
C40B50/02;G06F17/10;G06F19/00;G06G7/48;G06G7/58;(IPC1-7):G06G7/48 |
主分类号 |
C40B50/02 |
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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