Ultra-Large Chemical Libraries

We have developed a new technology to mine the accesible chemical space while keeping the synthesizability of the novel compounds discovered.

The accessible (and synthesizable) chemical space – on the order of billions of compounds – grows exponentially every day, subsequently increasing the chances of finding new potential hits and lead compounds. However, screening this huge chemical space can be computationally intensive, creating a tradeoff between the search quality and the screening time. Moreover, many generative methods designed to tackle this problem propose structures that are difficult to synthesize.

Pharmacelera’s new technology enables screening ultra-large chemical libraries thanks to the use of extremely efficient algorithms in combination with our precise 3D molecular field descriptors. These algorithms not only find original structures but also take into consideration the synthesizability they have.

Combining these algorithms and descriptors prompts to an efficient, accurate, and fast exploration of ultra-large chemical spaces while also identifying original and synthesizable compounds. The technology take advantage of building blocks libraries and the information obtained for the linkers to enumerate novel molecules based on a reaction list.

In this context, we have reached an agreement with Enamine to plug the Enamine Real Database – over 5.5 billion highly feasible compounds – into a new technical solution developed by Pharmacelera’s R&D team. The resulting joint solution will allow the accurate screening of the ultra-large chemical library, providing its users not only with access to the physical compounds for testing from Enamine but also with new Intellectual Property (IP) for their targets of interest.

This technology is available through our computational chemistry services and executed by our team of experts. Contact our team to learn more about how we can implement this technology in your current drug discovery projects. The technology will be available for computational and medicinal chemists as a tool soon.

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Please get in touch and our team of experts will answer all your questions.

CONTACT INFORMATION

HEADQUARTERS

Torre R, 4a planta, Despatx A05, Parc Científic de Barcelona (PCB). C/ Baldiri Reixac 4-8 08028 Barcelona

Contact

CONTACT INFORMATION

HEADQUARTERS

Torre R, 4a planta, Despatx A05, Parc Científic de Barcelona (PCB). C/ Baldiri Reixac 4-8 08028 Barcelona