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:
|ChemMine||This tool performs clustering using three clustering algorithms: hierarchical, binning and multidimensional scaling.|
|ChemMineR||ChemMineR is a R based open-source tool that provides various functions for clustering entire compound libraries and visualizing clustering results and compound structures.|
|ChemBioserver||It is a free web-based application that performs the clustering by two methods, the hierarchical and the modern Affinity Propagation (AP) clustering algorithm.|
|Jcluster||ChemAxons JKlustor Suite used to search similarity, calculate diversity and structural comparison and chemical clustering based on the molecular descriptors.|
|Scafold Hunter||Scaffold 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.|