CAS rolls out new predictive retrosynthetic capabilities in SciFinder

(13 Jan 2020) As part of their continued commitment to helping R&D leaders accelerate scientific discovery, today CAS, a division of the American Chemical Society, announced the launch of a breakthrough retrosynthetic capability in SciFindern. This computer-aided synthetic design (CASD) solution utilizes AI technology, powered by CAS’s unmatched collection of scientist-curated reaction content and leverages John Wiley and Sons, Inc.’s award-winning ChemPlanner technology to now identify predicted retrosynthetic routes for both known and novel compounds.

“Synthetic planning is a critical step in the R&D pipeline and is often a significant bottleneck impeding speed to market” says Tim Wahlberg, Vice President, Product Management at CAS. “Customers have responded enthusiastically to the new retrosynthetic capabilities we launched in SciFindern last year, and we are excited to extend this technology with predictive enhancements that allow chemists to be significantly more innovative, more confident, and more efficient.”

The SciFindern retrosynthesis planner uses an advanced retrosynthetic engine to construct routes to desired compounds consisting of experimental and predicted reaction steps from 121 million reactions in the CAS collection amassed over 110 years of chemistry research.  CAS human-curated scientific content is recognized as the most comprehensive in the world. Pairing AI with this unique, high-quality dataset maximizes the power of CASD technology to provide new insights to help solve vexing synthesis challenges.

The dynamic, interactive plans developed in SciFindern allow chemists to easily review alternative reaction steps, providing an intuitive means to inspire new thinking, evaluate alternative synthetic strategies and compare tactical approaches. SciFinder’s retrosynthetic capabilities support critical chemistry R&D workflows including synthesizing new molecular entities innovations, reaction scale up, and identifying opportunities for new breakthroughs in methods development. Expediting these key steps in the R&D pipeline will allow SciFindern customers to get more new innovations to the market more quickly.

The press release is here.