Dear friends and colleagues!
Join the Chemspace & BioSolveIT Webinar 'Chemical Space Docking: Mining Billions of On-Demand Molecules in 3D', which will take place at 5:00 PM (CET) on December, 9.
In this webinar, we introduce the docking of combinatorially describable billion-sized chemical spaces such as Enamine’s REAL Space, or WuXi’s GalaXi®.
Unfortunately, docking efforts are so far limited by brute-force algorithms applied to enumerated libraries. “Enumerated” implies that each and every molecule must be made known to the computer individually. This becomes prohibitive with sizes of approximately 10^11 and beyond — even when utilizing cloud-computing, massive parallelization, and using high-level storage systems, not to mention the required energy.
The BioSolveIT approach evades this “Enumeration Dilemma” by algorithms that exploit the combinatorial character of the problem: Combining our similarity search that operates largely on the building blocks with an anchor-and-grow docker with reaction-based connections between formalized building blocks, the docking reflects real, existing chemistry.
The method has been applied successfully on a number of internal projects. The method shall be showcased and recent results presented.