Press releases

Columbus, OH, Aug. 17, 2021 —  CAS, a division of the American Chemical Society, today announces significant enhancements to the predictive retrosynthetic capabilities in CAS SciFinderⁿ, the premier scientific and most advanced relevance search engine used by researchers worldwide. An order of magnitude increase in the number of literature examples per reaction pathway prediction enhances user understanding and confidence in the predictions. Addition of a material cost threshold leads to practical, commercially viable solution options. A significant milestone in a multi-year development program, the enhanced platform uses state-of-the-art AI technology trained by the most comprehensive CAS Content Collection™ amassed from more than 110 years of chemistry research.

“Obtaining highest-quality results always comes down to having intelligent access to a quality pool of data. Our advantage was the ability to train our state-of-the-art AI technology using the world’s most complete, yet complex chemical data set,” says Tim Wahlberg, Chief Product Officer at CAS. “Our development program has more than doubled the number of rules so that SciFinderⁿ can generate a more diverse and comprehensive set of reaction predictions, providing researchers with the confidence of having the most optimal synthesis routes. Our team of Rule Editors regularly modifies, removes, or adjusts the priority of rules so the users are assured of the most comprehensive synthetic route available.”

The expansive build program involved a dedicated team of 20 product, technology and data science professionals and a testing pool of more than 100 chemists to ensure the back-end development, powering high-quality results, was matched with a streamlined front-end interface for a user-friendly experience.

“There are two aspects when it comes to assessing a predicted result; how accurate it is and how creative it is – and we have improved both with our enhanced content and AI-enabled synthetic plan”, says Jian Wu, Director of Product Management at CAS. “SciFinderⁿ now includes over 135,800 rules, created from nearly 26 million single-step reactions. This provides users with routes utilizing commercially available raw materials, with optional cost thresholds, leading to the most efficient and viable synthesis options.”

The enhancements to CAS SciFinderⁿ retrosynthesis will be demonstrated in a free webinar on Wednesday, August 18, presented at three times: 04:00, 10:00 and 16:00 US EDT. The webinar will cover changes to the rule set and enhanced control over the synthetic pathways.

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 SciFinderⁿ: SciFinderⁿ, the newest and most advanced solution in the SciFinder^® family, allows researchers to eliminate productivity bottlenecks and accelerate their innovations to the market. With optimized access to the unmatched CAS content collection, synthetic planning solutions, and the most advanced chemistry relevance engine in the industry, SciFinderⁿ is the scientist’s lab partner allowing them to do their best research in record time.

Media contact:
Tina Tomeo
cas-pr@cas.org