Elsevier and Iktos partner to deliver an AI-driven synthetic chemistry platform for drug discovery

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.  

Mirit Eldor, Managing Director, Life Sciences Solutions, Elsevier said: “Our mission is to support research and development (R&D) organizations in fueling innovation and drug discovery with industry-leading predictive algorithms trained on our high-quality data. We are delighted to partner with Iktos to bring the valued industry insights that Reaxys offers powered by artificial intelligence, which will help reshape the landscape of small molecule discovery.” 

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, agro-chemical and contract research organizations (CROs).  

Yann Gaston-Mathé, CEO, Iktos said: “Data is the foundation of AI, and we are very excited to partner with Elsevier. We will combine the strength of Reaxys, a chemistry reaction database with unmatched volume, diversity, and quality, with Iktos' leading edge retrosynthesis AI technology. We are committed to making our technology available to R&D organizations around the world to maximize the impact of AI on the productivity of drug discovery.” 

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 uses 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 exciting new features including stereochemistry support, defining first disconnection, ability to include or exclude intermediates, avoiding regioselectivity conflicts and defining 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. For more information, please visit the Reaxys Predictive Retrosynthesis. 

About Reaxys 

Reaxys is a chemistry research and education solution from Elsevier providing chemical substance, properties, reaction and medicinal chemistry information for both bench chemistry and machine learning methods used in drug discovery and chemical/pharmaceutical R&D. Reaxys provides the most comprehensive manually extracted and curated chemistry and bioactivity database covering over 1 billion published experimental facts including 280 million organic, inorganic and organometallic compounds, 74 million chemical reactions, 46 million bioactivities from over 110 million documents including patents and journals. 

About Iktos 

Incorporated in October 2016, Iktos is a French start-up company specialized in the development of artificial intelligence solutions applied to chemical research, more specifically medicinal chemistry and new drug design. Iktos is developing a proprietary and innovative solution based on deep generative models, which enables, using existing data, to design molecules that are optimized in silico to meet all the success criteria of a small molecule discovery project. The use of Iktos technology enables major productivity gains in upstream pharmaceutical R&D. Iktos offers its technology through the SaaS software platforms Makya™ for generative drug design and Spaya™ for retrosynthesis, and through strategic collaborations with pharma companies where Iktos mobilizes its unique platform and leading-edge capabilities to expedite small molecule drug discovery for the benefit of its partners. Iktos is also developing Iktos Robotics, a unique AI-driven synthesis automation platform which dramatically accelerates the Design-Make-Test cycle in drug discovery. 

More information on: https://iktos.ai

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