| 摘要 |
<p>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.</p> |
