Join us for this webinar hosted with Mark Mackey, Chief Scientific Officer, Cresset and Dmytro Radchenko, Head of Parallel Chemistry, Enamine.

3D virtual screening has traditionally been performed by generating conformations of the molecules to be screened and then performing some sort of computation on each conformation, either as separate processed (ligand similarity methods) or simultaneously (docking). However, this approach becomes computationally infeasible if it is desired to screen ultra-large chemical spaces, as the computational cost and storage cost quickly become astronomical as the size of the space increases. As a result, virtual screening on ultra-large chemical spaces is currently mostly performed using 1D methods such as fingerprints. We present an alternative approach, Ignite™, utilizing a knowledge of the construction of the virtual space in terms of synthons and reactions, that allows the rapid screenout of large parts of the space. Efficiency gains of more than a hundredfold can be achieved, allowing the 3D virtual screening of ultra-large spaces with relatively modest CPU resources. We provide examples of this technology being applied to Enamine REAL Space, demonstrating a strategy for fast screening of billions of compounds that can be synthesized with over 80% success rate and delivered for wet screening in a month’s time.