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11th April 2012 @ 05:59
Prediction made for all active antimalarials in ChEMBL's NTD database (about 20,000 compounds). Results displayed as a compound similarity network (large (14.5 MB) PDF):

ChEMBL-NTD Prediction Map in PDF


Compounds are nodes, and very similar compounds are connected by edges. Nodes coloured by their predicted top scoring target. Names of compounds can be viewed by zooming in very far and opening the file in Illustrator.

Also attached: Original network generated using Cytoscape. Needs ChemViz plugin, allowing one to right-click a node and view the structure. Can also view target of compound.

Cytoscape Map of ChEMBL-NTD actives


For background to this way of representing information, see this paper.

Relevant Synaptic Leap post
Linked posts: Target prediction for ZYH7-2Target Prediction for Malaria Box

Prediction run by Iain Wallace of ChEMBL.
Linked Posts
Attached Files
ChEMBL-NTD Prediction Map in PDF
Cytoscape Map of ChEMBL-NTD actives