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11th April 2012 @ 10:03
A structural similarity map of compounds from the publication grouping GSK's compounds into high priority compound lead series (http://pubs.acs.org/doi/abs/10.1021/ml200135p) including very close purchasable structural neighbours.

The Fast track publication contains ~550 compounds grouped into ~40 compound series' for follow up by the community. As with previous purchasable similarity map, original compounds are shown as red nodes and purchasable compounds from E-Molecules as blue nodes. Nodes are connected by an edge if compounds have a structural similarity of > 0.7 Tanimoto co-efficient with ECFP_4 fingerprints (i.e very similar compounds)

The map is best viewed with Cytoscape (http://www.cytoscape.org/) and the ChemViz plugin (http://www.cgl.ucsf.edu/cytoscape/chemViz/). Nodes can be right clicked to view compound structure. IDs and smiles strings can also be copied out of Cytoscape in to a text editor.

The E-molecule compounds can be retrieved from the E-molecules list view (http://www.emolecules.com/cgi-bin/rene/list_search_setup.cgi), selecting E-molecules ID from the drop down and inputing the list of ids to be retrieved
Attached Files
ACS_similarity_network.cys
ACS_similarity_network.pdf