Wednesday, July 09, 2008

InkSpot and Open Drug Discovery

I had a nice long chat with David Leahy from InkSpot yesterday. There is actually a good discussion in the comments of David's most recent post.

What I gathered from our conversation is that InkSpot will be providing transparency on the computational side of the drug discovery process. This is something that could be very valuable to the Open Science community in general and to our group in particular as we look for new anti-malarial agents.

We've tried to record the docking results we've obtained from Rajarshi Guha using a wet-lab style report (for example D-EXP014). Hopefully there is enough information there for the docking experiment to be replicated but clearly it would be better if a workflow system were in place to automatically record the steps and make those records public and easily searchable.

David said he would start with a QSAR-style exploration of our Ugi product precipitate prediction problem. It will be interesting to see how this plays out.

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