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11th April 2012 @ 06:15
Prediction made for OSDD Malaria project compound ZYH 7-2 and one of the initial "Near Neighbour" compounds TCMDC 123563. Results displayed as a compound similarity network (PDF):

Compound Similarity Network for ZYH 7-2 and TCMDC 123563


Compounds are nodes, and very similar compounds are connected by edges.

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 ZYH 7-2 and TCMDC 123563 Network Similarity


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 BoxPrediction of Targets for All Active Antimalarials in ChEMBL-NTD

Prediction run by Iain Wallace of ChEMBL.
Attached Files
Compound Similarity Network for ZYH 7-2 and TCMDC 123563
Cytoscape Map of ZYH 7-2 and TCMDC 123563 Network Similarity
Comments
Re: Simlarity Network Map for ZYH 7-2 and TCMDC 123563 by OSM ELN
22nd June 2015 @ 12:28
Additional details from Iain, obtained in the course of completing the paper.

The network was generated using pipeline pilot and then visualised using cytoscape. All compounds (nodes) were compared to each other, and compounds were connected with an edge if they possessed a similarity of >0.3 using ECFP_4 fingerprints and a Tanimoto similarity. The method used was similar to that generating Figure 2 in this paper (but with a different cut-off): http://www.ncbi.nlm.nih.gov/pmc/?term=23158586%5BPMID%5D&report=imagesdocsum and Figure 4 in this paper: http://www.nature.com/nchembio/journal/v6/n7/full/nchembio.380.html