Chemical Clustering

The chemical clustering is used to identify the outliers in a given set of chemical compounds. It used to understand the behaviour of a particular functional group and identification of a common scaffold etc. The clustering based on the binary fingerprints, graph properties or maximum common substructures.

List of web resources for chemical clustering:

Softwares Description
ChemMineThis tool performs clustering using three clustering algorithms: hierarchical, binning and multidimensional scaling.
ChemMineRChemMineR is a R based open-source tool that provides various functions for clustering entire compound libraries and visualizing clustering results and compound structures.
ChemBioserverIt is a free web-based application that performs the clustering by two methods, the hierarchical and the modern Affinity Propagation (AP) clustering algorithm.
JclusterChemAxons JKlustor Suite used to search similarity, calculate diversity and structural comparison and chemical clustering based on the molecular descriptors.
Scafold HunterScaffold Hunter is a freely available open source tool for chemical clustering, intuitive hierarchical structuring, visualization, analysis of complex structure, exploration of chemical space to identify scaffolds of compounds endowed with a desired activity.