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Oct 30, 2018

exploration and mining of large virtual chemical spaces

guest speaker:
Dr. Christoph Grebner, Senior Scientist, AstraZeneca
23:00 CST (Shanghai),  16:00 CET (Berlin),  11:00 am EDT (New York)

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, we investigate the exploration of the AZ-virtual chemistry space using FTrees-FS, which does not require any enumeration of molecules, and compare 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 synthesis.

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Sep 21, 2018

advancing R&D with a scientific mindset and academic/business sense

guest speaker:
Dr. Guillermo Morales, PhD, MBA, CEO of Innoventyx

Jul 19, 2018

structure-based anti-infective discovery

guest speaker:
Prof. Dr. Anna K. H. Hirsch, HIPS Saarbrücken

Jun 04, 2018

big – bigger – REAL Space: 3,794,923,591 molecules available on demand

guest speaker:
Dr. Yurii Moroz, Scientific Advisor, Enamine Ltd.

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