JKlustor is a tool of JChem for clustering, diversity calculations, and library comparisons based on molecular fingerprints and other descriptors.
JKlustor is useful in combinatorial chemistry, drug design, or other areas where a large number of compounds need to be analyzed.
- Jarvis Patrick and Ward clustering methods
- Maximum common structure (MCS) based hierarchical library clustering
- Various descriptors including chemical and pharmacophore fingerprints, BCUT, scalar and user defined descriptors
- SAR-table visualisation
- R-Group decomposition
Related links
Feature animations
