Cresset and Enamine partner to develop virtual screening technology for drug discovery

By Liza Laws

- Last updated on GMT

© Getty Images
© Getty Images

Related tags Drug discovery Artificial intelligence Drug development machine learning Research data analysis

Cresset, a leading provider of integrated in silico solutions for drug discovery, announced last month (February 21) a global collaboration with Enamine, one of the front providers of chemical building blocks and drug discovery services.

The partnership aims to champion innovative solutions for the early stages of the drug discovery process.

The companies will focus on the development of revolutionary technology to facilitate the screening of ultra-large chemical spaces during the virtual screening process in drug discovery. Virtual screening involves searching libraries of small molecules to identify structures most likely to bind to a drug target.

Vladimir Ivanov, Enamine’s executive vice president is enthusiastic about the collaboration, said: “Chemical space is countless, and we have developed an approach to its synthetically accessible parts like Enamine REAL Space. We are always happy to see an application of our make-on-demand compounds to speed up delivering new medicines.”

Traditionally, virtual screening relied on generating 3D conformations of molecules and conducting computational processes on each conformation. However, this approach becomes impractical when screening ultra-large chemical spaces due to escalating storage costs.

Achieves efficiency gains of over a hundredfold

This is where Ignite, a virtual screening technology developed by Cresset comes in. The company says Ignite leverages knowledge of the construction of ultra-large chemical spaces, utilizing reagents as synthons and reactions to enable rapid screening. This innovative approach can achieve efficiency gains of over a hundredfold, enabling 3D virtual screening with modest resources.

After successful development in a bespoke client library screening project, Cresset extended the technology to collaborate with Enamine. The technology has been applied to Enamine’s REAL Space, a library boasting over 38 billion make-on-demand molecules, currently the largest collection of commercially available compounds.

Rob Scoffin, CEO of Cresset, highlighted the significance of the partnership, “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 materials for their research programs in collaboration with our Discovery CRO scientists.”

To further explore these advancements, a collaborative webinar titled ‘New modalities for 3D virtual screening of ultra-large chemical spaces' is scheduled for March 5th, providing insights into the cutting-edge technology shaping the future of drug discovery.

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