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SMSD (Small Molecule Subgraph Detector)
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small
molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph
(substructure).
An example of MCS match between Isobutane and Cyclopropane.
News (12.11.2009) Note: A newer version of SMSD software v1.4.3 ( Java API ) is available. isSubgraph fixed Download: Click here to download SMSDDownload MCS search example Java code for versions 1.x.x MCSSearch.javaDownload Substructure search example Java code for versions 1.x.x SubstructureSearch.javaThird Party Library: Chemistry Development Kit (CDK) * Requirement: Java 1.6 Platform: Works on all java compatible OS (Linux, Windows, MacOS)
Publication :
S. Asad Rahman, M. Bashton, G. L. Holliday, R. Schrader and J. M. Thornton: Small Molecule Subgraph Detector (SMSD) Toolkit,
Journal of Cheminformatics 2009, 1:12 doi:10.1186/1758-2946-1-12
* SMSD uses a java based open-source chemoinformatics rich library the Chemistry Development Kit (CDK). |
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