JKlustor
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Overview
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
FAQ
What is JKlustor?
Chemical structures and chemical data can be grouped, classified with the JKlustor suite.
What is JKlustor good for?
Large compound libraries can be condensed to smaller size to alleviate browsing through millions of molecules.
VHTS hit sets can be grouped around typical core structures.
Chemical scaffolds can be perceived along with their substitution patterns.
Structure activity and structure property relationships can be recognised and visualised.
Who uses JKlustor?
Clustering can be applied in all stages of the drug discovery process.
Do I have to do programming for using [product]?
Optionally, if you need tight integration for instance. The most advanced tool in the JKlustor suite, LibraryMCS comes with an intuitive graphical user interface. Some other tools offer batch processing only, these do not provide graphical user interface. To run these you need to be familiar with the command prompt/shell.
Related forum threads
Related Library items
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Mu… Publication
Several efficient correspondence graph-based algorithms for determining the maximum common substructure (MCS) of a pair of molecules have been published in the literature. The extension o…
March 2011
Finding Key Members in Compound Libraries by Analyzing Networks of Molecules… Publication
Characterization of chemical libraries is an essential task in everyday chemoinformatics practice. This study describes some potential uses of network visualization and analysis methods t…
October 2009
Drug Discovery in the sandbox Presentation
Four scientists muddy their paws in early phase drug discovery. Bravely our heroes apply ChemAxon’s discovery tools in their challenge. Will they succeed? Will you? All-star toolkit…
September 2010