to study different patterns and trends from various available public databases [related to drug discovery] , which software serves most of the needs for visualizing using different methods.
Hi Arun,
I guess that very much depends on the type of analysis you want to carry out. To be able to handle a large number of compounds platforms like Pipeline Pilot or Knime are essential (see links).
From a visualisation point of view you might be interested in Scaffold Hunter (http://scaffoldhunter.sourceforge.net/).
And if you are into large chemical space you might find this also interesting:
http://pubs.acs.org/doi/pdf/10.1021/ar500432k
Hope it helps.
Kind regards
https://www.knime.org/
http://accelrys.com/products/pipeline-pilot/
Hi,
For general purpose visualization you have Visit (with parallel computing): https://wci.llnl.gov/simulation/computer-codes/visit/
But you're probably looking for something more oriented such as Gephi: http://gephi.github.io/
Both software claim to be able to handle a lot of data if you have the computer(s) for it.
Didn't knew Scaffold Hunter. I'll take a look into it.
Dear Fabio , thankyou for your suggestion
scaffold hunter is good , i used it before to find common scaffold for a small dataset.
The ACR paper is interesting and i would like to do such visualization of chemical space of large datasets.
Have you used MQN applet and if so did you modify it accordingly ?
Dear Pedro
thankyou for ur suggestions , i ll look into GEPHIS and VisIT
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