A Heuristic Algorithm for Plate SelectionThat Maximizes Compound Diversity

A heuristic algorithm was developed to maximize compound diversity within a subset of screen- ing plates used in high throughput screening (HTS) to initiate the drug discovery process. The approach overcame the challenge of combinatorial explosion for selecting plate subsets with maximum compound diversity. The method yielded novel forms of plate-based diversity subsets (PBDS) for HTS screening in lead discovery. The algorithm, its validation and the application to our screening collection are outlined. (doi: 10.5562/cca2301)