DISE: directed sphere exclusion

The Sphere Exclusion algorithm is a well-known algorithm used to select diverse subsets from chemical-compound libraries or collections. It can be applied with any given distance measure between two structures. It is popular because of the intuitive geometrical interpretation of the method and its good performance on large data sets. This paper describes Directed Sphere Exclusion (DISE), a modification of the Sphere Exclusion algorithm, which retains all positive properties of the Sphere Exclusion algorithm but generates a more even distribution of the selected compounds in the chemical space. In addition, the computational requirement is significantly reduced, thus it can be applied to very large data sets.