Nov 14

Space Odysseys: Ways to navigate through very large chemical spaces

Dr. Daniel Cappel

Principal Scientist, Application Science
Summary There is an ever growing need to explore novel chemical entities with novel IP. The pressure on discovery pipelines has been increasing in the past years due to patents waning out while at the same time companies recognize a lack of efficiency and access to novel chemical space. Therefore, researchers need to leave known chemical space and venture out into the unexplored, which requires the alignment of combinatorial exploration while maintaining synthetic accessibility. Furthermore, an ever increasing size of virtual chemical spaces also requires sophisticated navigation methods to pick the right molecules from the vast number of possibilities for any given discovery problem. In this seminar we will have a look at different technologies in the Schrödinger suite like GPGPU enabled shape and fingerprint screening to fish our relevant compound out of the space of possibilities.
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