Tue, 30 Oct 2018, 16:00 CET (Berlin)

Dr. Christoph Grebner, Senior Scientist, AstraZeneca

Exploration and mining of large virtual chemical spaces

Virtual screening enables searching and ranking millions of virtual molecules at a low cost. A key aspect for success is to search synthesizable virtual molecules and to provide a representative search space covering interesting chemical space. The exploration of explicitly enumerated molecules is limited due to computational resources and search times. Therefore, AZ investigated the exploration of the AZ-virtual chemistry space using FTrees-FS, which does not require any enumeration of molecules, and compared results to explicitly enumerated libraries. The definition of the AZ-virtual chemistry space provides access to a large and diverse chemical space ready for synthesis allowing for quick turn-around times and syntheses.

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