We regard the compounts in a combinatorial library of potential drugs as points in a Euclidean space of many dimensions, the coordinates of a point representing properties used to characterize the compound it represents. By decomposing the space into certain advantageously selected Voronoi cells (not by the standard decomposition into hypercubes), and by choosing within each cell ( e.g., for closer scrutiny, synthesis, etc.) a point near its center, one obtains conveniently small subsets that are highly representative of the larger library.

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1996-1997 Mathematics in High Performance Computing