DISE: Directed Sphere Exclusion
- 28 November 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 43 (1) , 317-323
- https://doi.org/10.1021/ci025554v
Abstract
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.Keywords
This publication has 8 references indexed in Scilit:
- Ties in Proximity and Clustering CompoundsJournal of Chemical Information and Computer Sciences, 2000
- Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of CompoundsJournal of Computational Biology, 1999
- Metric Validation and the Receptor-Relevant Subspace ConceptJournal of Chemical Information and Computer Sciences, 1999
- Addressing the problem of molecular diversityDrugs of the Future, 1999
- Database diversity assessment: new ideas, concepts, and tools.Journal of Computer-Aided Molecular Design, 1997
- Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound SelectionJournal of Chemical Information and Computer Sciences, 1996
- Parameter Based Methods for Compound Selection from Chemical DatabasesQuantitative Structure-Activity Relationships, 1996
- Molecular identification number for substructure searchesJournal of Chemical Information and Computer Sciences, 1989