Typically, screening collections of pharmaceutical companies contain more than a million
compounds today. However, for certain high-throughput screening (HTS) campaigns,
constraints posed by the assay throughput and/or the reagent costs make it impractical to
screen the entire deck. Therefore, it is desirable to effectively screen subsets of the collection
based on a hypothesis or a diversity selection. How to select compound subsets is a subject
of ongoing debate. The authors present an approach based on extended connectivity …