The newly announced collaboration involves the development of groundbreaking technology to enable the screening of ultra-large chemical spaces, as part of the virtual screening process in drug discovery.
Virtual screening is a technique used to search libraries of small molecules to identify those structures, which are most likely to bind to a drug target.
It has traditionally been done by generating 3D conformations of the molecules to be screened and then computational processes on each conformation.
However, this approach becomes unfeasible when it is used to screen ultra-large chemical spaces, as the storage costs quickly become astronomical as the number of compounds in the space increases.
Ignite is a form of virtual screening technology developed by Cresset that utilises knowledge of the construction of these ultra-large chemical spaces, in terms of reagents as synthons and reactions, that allows the rapid screening of the space.
Efficiency gains of more than a hundredfold can be achieved, allowing 3D virtual screening with relatively modest resources.
After being successfully developed as part of a bespoke client library screening project, Cresset extended the capability to collaborate with a commercial vendor, Enamine.
The technology has been successfully applied to Enamine’s REAL Space, a library of more than 38 billion make-on-demand molecules and currently the largest collection of commercially available compounds.
Commenting on the collaboration, Vladimir Ivanov, Enamine’s Executive Vice President, said, “Chemical space is countless and we, at Enamine, have developed an approach to its synthetically accessible parts such as Enamine REAL Space. We are always happy to see an application of our make-on-demand compounds to speed up delivering new medicines.”
Cresset’s Chief Executive Officer, Rob Scoffin, added: “virtual screening on ultra-large chemical spaces is currently mostly performed using 2D methods, Ignite provides a novel strategy for fast 3D screening of billions of compounds enabling our clients to access novel chemical starting material for their research programmes in collaboration with our Discovery CRO scientists.”
