In a significant development in the realm of drug discovery, CAS, a subsidiary of the American Chemical Society, has teamed up with tech-bio front-runner Molecule.one. The focus of this strategic collaboration is the development of computer-aided synthesis design technologies. By harnessing the prowess of Molecule.one’s proprietary AI models and CAS’ vast chemical reaction content, the partnership aims to fast-track innovations in chemical synthesis planning.

Harnessing Existing Expertise for Groundbreaking Results

Building on Molecule.one’s state-of-the-art AI models and user-centric synthesis planning platform, coupled with CAS’ vast repository of chemical reactions and deep-rooted industry insights, the alliance promises to revolutionize early-stage drug discovery. The collaboration is anchored in their mutual objective: equipping scientists with cutting-edge tools to drive breakthroughs.

Piotr Byrski, CEO of Molecule.one, expresses his enthusiasm: “We are thrilled to bring to market the first generative models for chemistry trained on CAS’ content, as CAS’ strategic partner… I’m very proud of both CAS & Molecule.one teams… I am excited that in the upcoming months and years, we will witness the outcomes of this collaboration and the significant impact it will have on the pharmaceutical industry.”

Introducing M1 RetroScore Powered by CAS

Highlighting the synergistic strength of this partnership, the first joint venture product will be the M1 RetroScore powered by CAS. This innovative tool, forming part of the Molecule.one suite, will supersede the RetroSAS tool. By leveraging Molecule.one’s recent advances in generative AI, the solution predicts the synthesis feasibility of new molecules using CAS’s unparalleled chemical reactions content. Moreover, for CAS SciFindern users, the tool offers a seamless connection to reference reactions.

Furthermore, both companies are investing efforts to boost the retrosynthesis capabilities of CAS SciFindern. CAS plans to integrate Molecule.one’s deep learning models, aiming to fine-tune its synthesis predictions, thus facilitating scientists in crafting potential synthetic pathways for novel molecules.

Tim Wahlberg, Chief Product Officer for CAS, acknowledges the unique value of their partnership, stating: “Chemical reactions and retrosynthesis capabilities from CAS are unparalleled… These solutions will continue to reduce time spent in the discovery process for scientists, empowering them with efficiencies throughout their innovation journey.”

For those eager to witness this collaboration in action, M1 RetroScore powered by CAS is set to launch on August 14, with a special showcase at ACS Fall 2023 in San Francisco.

  AI, American Chemical Society, CAS, Drug discovery, generative AI, Molecule.one, Piotr Byrski, San Francisco, Tim Wahlberg, USA