Cresset announces collaboration for new virtual screening drug discovery technology

Cresset, an innovative provider of integrated in silico solutions for drug discovery, has announced a collaboration with Enamine, the world’s leading provider of chemical building blocks and drug discovery services, to develop innovative new solutions for the early drug discovery process.

The collaboration will involve the development of 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 performed 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 utilizes knowledge of the construction of these ultra-large chemical spaces, in terms of reagents as synthons and reactions, and 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 over 38 billion make-on-demand molecules, and currently the largest collection of commercially available compounds.

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