Chemical Space Docking™ (C-S-D) is a novel way to ultra-large virtual screenings in 3D. We introduced it with the latest SeeSAR 14 release, coined ‘Atlas.’ This structure-based approach efficiently explores those superbig Chemical Spaces containing billions or trillions of compounds for the most promising candidates with favorable interactions to the target structure. Due to its combinatorial approach, C-S-D can efficiently explore those vast compound galaxies at only a fraction of the resources one would usually need.
In this webinar, we will provide an introduction to the basics of C-S-D along with valuable insights that distinguish this method from other virtual screening approaches. This background part shall be augmented by published success stories and a live demo, showcasing the use of the new SeeSAR mode.
In the second part of the webinar, Camilla Ornago from the Helmholtz Centre for Infection Research in Braunschweig, Germany, will present the application of C-S-D in a tough drug discovery campaign: Fighting antibiotic resistance. Focusing on IspE, a key target in the MEP (2-C-methyl-D-erythritol 4-phosphate) pathway, C-S-D and Enamine’s REAL Space have been utilized to screen for novel inhibitors. Quickly, five compounds have been identified as actives in vitro on the newly characterized pathogenic P. aeruginosa IspE, demonstrating that CSD is a powerful tool in early-stage drug discovery.
Tune in for an exciting talk that shows how to leverage novel chemotypes from the next generation of ultra-large and accessible molecule collection.
