Binning schemes for partition-based compound selection

Partition-based approaches to the selection of structurally diverse sets of compounds involve allocating compounds to the individual elements of a multidimensional grid that spans the available chemical space. The space is defined by an appropriate set of chemical properties, with subranges of the values of these properties being used to define the constituent elements, or bins. This article compares several binning schemes in terms of their ability to provide an even distribution of compounds across the available space and to maximise the numbers of active molecules identified in simulated assay experiments.