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Elsevier, a global leader in information and data analytics, has signed a multi-year agreement with Iktos, a company specializing in artificial intelligence for new drug discovery. The partnership will strengthen Elsevier's flagship chemistry solution, Reaxys, by combining the company’s high-quality chemistry data with synthetic planning AI technologies developed by Iktos to accelerate chemistry research for pharmaceutical companies.

The partnership aims to support R&D organizations to critically decrease the time required to complete Design-Make-Test-Analyze cycles of small molecules, thus reducing the length and cost of early-stage drug discovery. New predictive models will be launched to support use cases including retrosynthesis, synthetic accessibility, and other reaction-based analyses. The new tools will be delivered via Reaxys’ user-friendly interface and Application Programming Interfaces (APIs), accelerating research for synthetic, medicinal, computational, and process chemistry teams at pharmaceutical, agrochemical, and contract research organizations (CROs).

The new predictive retrosynthesis and synthetic accessibility tools are based on Iktos’ proprietary retrosynthetic technology and trained on Reaxys’ reaction database. The predictive retrosynthesis tools use a template-based disconnection prediction model to apply a proprietary filter that scores reaction feasibility and includes chemo- and regioselectivity parameters. The solution space is explored using an advanced search functionality that delivers promising candidate routes in minutes. The new tools will offer multiple new features including stereochemistry support, defining first disconnection, the ability to include or exclude intermediates, avoiding regioselectivity conflicts, and defining the price limit of starting materials. In addition, customers will have the option to customize the underlying model with proprietary reactions and libraries of starting materials.

The new predictive retrosynthesis and synthetic accessibility tools will be available as add-on modules for Reaxys customers.