Meetup and Discussion, Short Talks

Before we were lucky enough to schedule Greg Landrum on Jan 26, we had planned (for our pre-empted Feb-6 meeting) to discuss any current projects we were involved in or contemplating that might use RDKit (even if they are not currently using RDKit). Let us do that on our April 3 meeting.

I anticipate a few brief presentations. Please let me (Peter Shenkin) know if you have something you would like to present, and give me a brief title. As these accumulate, I'll add them (and a short abstract, if supplied) below, first come, first serve. If we don't get to them all, we'll continue in future meetings.

Thanks....

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Joseph Katigbak:Associating Fragments with Sub-Pockets: Applications in Fragment Based Drug Discovery"

Fragments are being extensively used in drug discovery because of their attractive features such as their smaller chemical space, ease of synthesis, and higher ligand efficiency. Hit fragments can then be optimized to become selective, high-affinity drugs. My work describes analyzing the relationship between fragments and their associated binding site throughout the Protein Database. By fragmentizing ligands and associating them with their binding site sub-pockets, we can determine which fragments match to specific regions in the binding site. This can be used in de novo fragment growing, fragment docking, and high-throughput computational fragment screening