Abstract: 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.

Abstract: A method of drug discovery in finding compounds with some desired activity for a chosen biological target that reduces reliance on searches of relatively large numbers of compounds. Rules are derived from a relatively small screening data set linking structural features to biological activity, which rules can be used to guide the selection of additional compounds for screening so that screening costs can be reduced as the total number of compounds screened is reduced. Properties of compounds are described numerically and said compounds are placed into small mathematical bins that comprise narrow ranges of the numerical descriptors. Through statistical analysis, it is then determined which combinations of bins describe regions of chemical space that are most likely to contain active compounds. Untested compounds that fall into these regions are then seen as good candidates for screening.