Friday 7th June, 2013
3:15pm to 3:45pm
The application of knowledge based methods to drug discovery has been some of the most productive. Homology modeling for instance is an industry accepted methodology. However chemistry methods were for many years unsuited to knowledge based approach.
The public availability of curated databases such as ChEMBL which marry biological target and chemistry and activity has changed the landscape. We have generated a number of databases that are either based on or inspired by such approaches. Today we will overview various approaches starting with a knowledge derived fragment approach that we call the Pharma Fragment Library followed by a comparable Pharma Scaffold Library which contains larger substructures.
In addition we have recently released the Pharma PPI Chemical Library with 1000 novel compounds. The broad characteristics for this compound set have been derived from the properties of known protein-protein interaction (PPI) sites. The dataset uses two core systems, a druggable PPI assessment system built previously by our team and called Dr. PIAS [1,2,3] as well as a structure and consensus based virtual screening approach.
This talk overviews these developments.
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