CAS, a division of the American Chemical Society specializing in scientific information solutions, and Molecule.one, the biotechnology leader in AI-based solutions for pharmaceutical chemistry, established a strategic collaboration aimed at jointly developing computer-aided synthesis design technologies to accelerate scientific advances in early-stage drug discovery and help chemists discover new small molecules.

Leveraging your existing technologies and expertise, including Molecule.one's proprietary generative deep learning models and synthesis planning platform with chemist-focused user interface and collection of world-class chemical reaction content and deep industry knowledge at CAS, the two companies will work together to enhance and develop solutions for efficient and innovative chemical synthesis design. In addition to their complementary capabilities, the companies' collaboration will be fueled by their shared goal to empower scientists and accelerate advancements.

“We are very excited to bring to market the first generative models for chemistry trained on CAS content, as a strategic partner of CAS for synthetic accessibility and retrosynthesis deep learning enhancements,” said Piotr Byrski, co-founder and CEO of Molecule.one. “Generative AI has demonstrated incredible prowess in many fields when trained on large datasets, and I believe there is a clear need to bring this to drug discovery. I am very proud of the teams at CAS and Molecule.one, who have worked hard over the last year to identify how to bring together Molecule.one's unique technology and expertise in AI and CAS' comprehensive chemical dataset. I am very excited that, in the coming months and years,

The first joint offering, the M1 RetroScore developed by CAS, will be part of the Molecule.one suite of products and will replace its current synthetic accessibility scoring tool, RetroSAS. Leveraging recent advances in generative model development by the team at Molecule.one, the solution uses machine learning models trained on CAS's cutting-edge chemical reaction content to predict the probability of synthesis of new molecules. The M1 RetroScore powered by CAS provides all users with synthetic accessibility scores along with corresponding top potential synthesis paths for given targets. For CAS SciFinder n users , the tool will connect to reference reactions on the CAS SciFinder n platform. The M1 RetroScore developed by CAS is the first commercially available synthetic accessibility scoring tool trained on CAS content.

Molecule.one and CAS are also collaborating to enhance the high-level retrosynthesis capability already available in CAS SciFinder n . As part of its continued dedication to improving its solutions, CAS will incorporate Molecule.one's deep learning models to improve its synthesis predictions and help scientists explore potential synthetic routes for small molecules, thereby accelerating scientific advancements.

“The chemical reactions and retrosynthesis capabilities of CAS are unparalleled,” said Tim Wahlberg, director of product at CAS. “By collaborating with Molecule.one, we will bring a unique combination of capabilities to market to solve challenges in synthesis planning – both early-stage screening for synthesis and laboratory and scale synthesis design. These solutions will continue to reduce the time spent in the discovery process for scientists, efficiently empowering them throughout their innovation journey.”

The CAS-developed M1 RetroScore will officially launch on August 14th and will be showcased at Molecule.one Booth 364 at ACS Fall 2023 which will take place August 14-16 in San Francisco. Find out more at www.molecule.one/retroscore .

About CAS

CAS is a leader in scientific information solutions and partners with innovators around the world to accelerate scientific discovery. CAS employs more than 1,400 experts who curate, connect and analyze scientific knowledge to reveal invisible connections. For more than 100 years, scientists, patent professionals and business leaders have relied on CAS solutions and expertise to provide the hindsight, insights and predictions they need to build on the learnings of the past to discover a better future. CAS is a division of the American Chemical Society. Connect with us at cas.org .

About Molecule.one

Molecule.one (M1) is an early-stage biotechnology company that develops innovative AI-enabled chemical synthesis design solutions to support early-stage drug discovery pipelines. M1's interdisciplinary team of machine learning experts, software engineers, and chemists collaboratively develop solutions for synthetic accessibility analysis, chemical reaction prediction, and reaction condition recommendations, leveraging advances in AI and proprietary data from the lab itself. from Molecule.one. Its products are designed for chemists, by chemists.Molecule.one brought the first commercially available deep learning retrosynthesis planning solution to market in 2019 and has raised over $5 million to date.

Learn more at www.molecule.one .

The original language text of this announcement is the official authorized version. Translations are provided as a convenience only and must refer to the original language text, which is the only version of the text that is legally binding.

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