CAS and Molecule.one Announce a Strategic Collaboration to Accelerate Drug Discovery
11.8.2023 16:07:00 EEST | Business Wire | Press release
CAS, a division of the American Chemical Society specializing in scientific information solutions, and Molecule.one, a tech-bio leader in AI-based solutions for pharmaceutical chemistry, have established a strategic collaboration focused on the joint development of computer-aided synthesis design technologies to accelerate scientific breakthroughs in early-stage drug discovery and aid chemists in the discovery of novel small molecules.
This press release features multimedia. View the full release here: https://www.businesswire.com/news/home/20230811660528/en/
Leveraging their existing technologies and expertise, including Molecule.one’s proprietary generative deep learning models and synthesis planning platform with chemist-first UI, and CAS’ world-class chemical reactions content collection and deep industry knowledge, the two organizations will work together to enhance and develop solutions for efficient and innovative chemical synthesis planning. Beyond their complementary capabilities, the organizations’ collaboration is fueled by their shared goal to empower scientists and accelerate breakthroughs.
“We are thrilled to bring to market the first generative models for chemistry trained on CAS’ content, as CAS’ strategic partner for synthetic accessibility and retrosynthesis deep learning enhancements,” says Piotr Byrski, Molecule.one’s co-founder and CEO. “Generative AI has demonstrated amazing feats across multiple fields when trained on large datasets and I believe that there’s a clear need for bringing this to drug discovery. I’m very proud of both CAS & Molecule.one teams, who have worked diligently over the past year to identify how we can bring together Molecule.one’s unique technology and expertise in AI and CAS’ comprehensive chemical dataset. 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.”
The first joint offering, M1 RetroScore powered by CAS, will be part of the Molecule.one product suite and will replace their current synthetic accessibility scoring tool, RetroSAS. Leveraging the recent advances in generative model development by Molecule.one’s team, the solution uses machine learning models trained on the CAS best-in-class chemical reactions content to predict the likelihood of synthesis for novel molecules. M1 RetroScore powered by CAS provides all users with synthetic accessibility scores along with the corresponding potential top synthesis pathways for given targets. For users of CAS SciFindern, the tool will connect with reference reactions within the CAS SciFindern platform. M1 RetroScore powered 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 world-class retrosynthesis capabilities already available in CAS SciFindern. As part of their continued dedication to improving their solutions, CAS will incorporate Molecule.one’s deep learning models to improve its synthesis predictions and aid scientists in exploring potential synthetic routes for small molecules, thus accelerating scientific breakthroughs.
“Chemical reactions and retrosynthesis capabilities from CAS are unparalleled,” says Tim Wahlberg, Chief Product Officer for CAS. “By collaborating with Molecule.one, we will bring a unique combination of capabilities to the market to solve challenges in synthesis planning – both early-stage screening for synthesizability as well as laboratory and scale-up synthesis design. These solutions will continue to reduce time spent in the discovery process for scientists, empowering them with efficiencies throughout their innovation journey.”
M1 RetroScore powered by CAS will officially launch on August 14 and will be presented at Molecule.one’s booth #364 at ACS Fall 2023 from August 14-16 in San Francisco. Learn more at www.molecule.one/retroscore.
About CAS
CAS is a leader in scientific information solutions, partnering with innovators around the world to accelerate scientific breakthroughs. CAS employs over 1,400 experts who curate, connect, and analyze scientific knowledge to reveal unseen connections. For over 100 years, scientists, patent professionals, and business leaders have relied on CAS solutions and expertise to provide the hindsight, insight, and foresight they need so they can build upon 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 a seed-stage tech-bio company developing cutting-edge AI-enabled chemical synthesis planning solutions to support early-stage drug discovery pipelines. M1’s interdisciplinary team of machine learning experts, software engineers and chemists, collaboratively develops solutions for analysis of synthetic accessibility, chemical reaction prediction, and reaction condition recommendations, leveraging advances in AI and proprietary data from Molecule.one’s own high-throughput laboratory. Their 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 USD to date.
Learn more at www.molecule.one.
To view this piece of content from cts.businesswire.com, please give your consent at the top of this page.
View source version on businesswire.com: https://www.businesswire.com/news/home/20230811660528/en/
Contact information
CAS – Zornitsa Ivanova, mob. +1 312-806-3983, email: zivanova@cas.org
Molecule.one – Alicja Górka-Pruszczak, mob. +48 690 194 094, email: alicja.gorka@big-picture.pl
About Business Wire
For more than 50 years, Business Wire has been the global leader in press release distribution and regulatory disclosure.
Subscribe to releases from Business Wire
Subscribe to all the latest releases from Business Wire by registering your e-mail address below. You can unsubscribe at any time.
Latest releases from Business Wire
Riskified Study Finds Consumers Aren’t Ready to Hand Over Control as AI Transforms Shopping, with Over Half Afraid of Online Fraud27.4.2026 15:00:00 EEST | Press release
Riskified (NYSE: RSKD), a global leader in ecommerce fraud and risk intelligence, today released the Q1 2026 edition of its Agentic Commerce Pulse, a quarterly research series tracking agentic commerce risks and consumer engagement. Following Riskified’s inaugural Q4 2025 survey, which first highlighted the rapid emergence of agent-driven commerce, the latest findings reveal a more complex reality: while AI adoption remains strong, consumer trust is not keeping pace. A widening gap is emerging between how shoppers use AI and how much control they are willing to give it. The survey, conducted among consumers across the United States and the United Kingdom, shows that AI is now firmly embedded in product discovery and decision-making. However, compared to Riskified’s agentic commerce pulse survey in Q4 2025, consumer sentiment has shifted, with growing concerns around fraud, security, and accountability slowing the path to fully autonomous, agent-driven transactions. Key findings from th
Nine in 10 Expect Cross-Border M&A Surge, But 71% of Dealmakers Have Already Changed Course on Deals27.4.2026 15:00:00 EEST | Press release
Cross-border M&A is set for a strong resurgence, with nine in 10 senior dealmakers expecting activity to increase over the next 12 to 24 months, according to new research from CSC, the leading provider of business administration and compliance solutions. However, despite this renewed momentum, execution risk is rising, with regulatory scrutiny and operational challenges making it harder to get deals over the line. CSC¹ surveyed 200 director level and above global dealmakers across private equity, corporate, legal, and advisory roles who have worked on cross-border transactions in the past two years. The report, The New Reality of Cross-Border M&A: More Deals, More Friction, explores how firms are navigating an increasingly complex global deal environment. The findings highlight a growing disconnect between ambition and execution. Cross-border transactions are expected to form a significant portion of deal pipelines, with 47% of respondents expecting them to account for between 26% and
Mundipharma announces positive topline results from Phase III ReSPECT trial assessing ▼ REZZAYO ® (rezafungin) for the prophylaxis of invasive fungal diseases in allogeneic haematopoietic stem cell transplantation patients27.4.2026 14:43:00 EEST | Press release
Mundipharma today announced positive Phase III topline results from the global ReSPECT clinical trial evaluating REZZAYO® (rezafungin acetate) for prophylaxis of invasive fungal diseases (IFDs) in adult patients undergoing allogeneic haematopoietic stem cell transplantation (HSCT). The ReSPECT Phase III trial, one of the largest antifungal, multicentre, randomised, double-blind studies evaluated the efficacy and safety of once weekly rezafungin compared with a SAR for the prophylaxis of IFDs, including infections caused by Candida, Aspergillus, and Pneumocystis, in adults undergoing allogeneic HSCT. Patients undergoing allogeneic HSCT face prolonged periods of immunosuppression and routinely require extended antifungal prophylaxis,1 representing a setting where differentiated dosing, improved side effect profile, and reduced DDI is beneficial, and comparable efficacy is expected. The ReSPECT study met its primary endpoint for US Food and Drug Administration (FDA) and European Medicines
tesa Selects Kinaxis as the Digital Backbone for Global Integrated Business Planning Transformation27.4.2026 14:00:00 EEST | Press release
Kinaxis® (TSX: KXS), a global leader in end‑to‑end supply chain orchestration, today announced that tesa SE, a global manufacturer of adhesive tapes and self-adhesive product solutions, has selected the Kinaxis Maestro™ platform as a core enabler of its global, multi‑year supply chain and integrated business planning (IBP) transformation. Following an extensive evaluation, tesa selected Kinaxis to support its evolution from regionally fragmented planning practices toward a centrally governed, globally orchestrated IBP operatingmodel. Kinaxis will support tesa in improving enterprise-wide transparency, strengthening resilience, and enabling faster, more informed decision making across an increasingly complex and volatile global supply chain network. With 130 years of innovation, tesa is one of the world’s leading manufacturers of adhesive tapes and self-adhesive product solutions. Operating across six global regions and serving both complex industrial and fast-moving consumer markets, t
vVARDIS Announces Investment from Apollo —Achieves Unicorn Status27.4.2026 14:00:00 EEST | Press release
vVARDIS Holding AG (“vVARDIS”), a high-growth dental medtech company pioneering non-invasive cavity treatment, today announced a strategic minority investment from Apollo-managed funds (“Apollo Funds”). The investment will support vVARDIS’ next phase of global growth and commercial expansion, including the continued rollout of its Curodont™ suite of products. The investment establishes vVARDIS as one of Europe’s few privately owned, billion-dollar-plus, healthcare companies. vVARDIS’ founders and co-CEOs, Drs. Haley and Goly Abivardi, will retain a substantial majority shareholding in the company. This press release features multimedia. View the full release here: https://www.businesswire.com/news/home/20260415938477/en/ Photo credit: Jos Schmid, Photographer vVARDIS is redefining the treatment of cavities through its Curodont™ technology, the first and only commercially available non-invasive peptide-containing formulations clinically proven to treat tooth decay. Curodont™ supports en
In our pressroom you can read all our latest releases, find our press contacts, images, documents and other relevant information about us.
Visit our pressroom