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Monday, 7 January 2013

Paper: ChEMBLspace – a graphical explorer of the chemogenomic space covered by the ChEMBL database


In the likely case one of your New Year resolutions was to use ChEMBL data more, here's a new paper introducing ChEMBLspace by some of our Eli Lilly collaborators. ChEMBLspace is a standalone Java application that enables users to visualise and explore an extensive network of human proteins. Two such proteins are connected if they have at least one ligand in common, as reported in the ChEMBL database (version 14). A user may select proteins and list their ligands interactively and then design an activity profile iteratively by adding more targets or anti-targets to the selection and adjusting protein-specific activity thresholds. The compounds that meet the desired profile are displayed within the application (with links to ChEMBL) and the full collection can be saved as an SD file.

You will find the paper here while the source code and standalone jar file are here.
You may even modify the code provided and so link the application to your own in-house private data source.

%T ChEMBLSpace – a graphical explorer of the chemogenomic space covered by the ChEMBL database
%A N. Fechner
%A G. Papadatos
%A D. Evans
%A J.R. Morphy
%A S.C. Brewerton
%A D. Thorner
%A M. Bodkin
%J Bioinformatics
%D 2012
%O http://dx.doi.org/10.1093/bioinformatics/bts711

George

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