24-Jan-2023 - Chemical.AI

Artificial intelligence to reduce costs and improve efficiency in drug discovery

Chemical.AI and NovAliX reached a milestone in collaboration

Chemcial.AI announces the collaboration with NovAliX -a world-leading Drug Discovery CRO company- has reached a milestone. On January 25, 2021, Chemical.AI announced a strategic cooperation with NovAliX in the field of AI-assisted drug discovery. Over the past two years, ChemAIRS, developed by Chemical.AI, has enabled NovAliX to achieve cost savings and efficiency improvement on its research projects, thus promoting the development of AI solutions in the pharmaceutical field, and creating optimal AI solutions for NovAliX’s clients and partners.

Dr. Julien Marin, VP, Director Research Services of NovAliX, commented, “We are delighted to have partnered with Chemical.AI in 2021. Over the past two years, ChemAIRS functions (Retrosynthesis, SA Score, Forward Synthesis, Process Chemistry, etc.) have progressed impressively. ChemAIRS has been used by our chemists, enabling our customers’ research programs to benefit from cutting-edge AI solutions in synthesis. In the future, we will continue to collaborate with Chemical.AI to further contribute to the development and promotion of AI solutions in drug discovery.”

Recently, ChemAIRS has been able to design routes as good as, or even better, than those designed by chemists with 10 years of synthetic experiences, by combining big data with continuous-learning chemical rules and optimizing algorithms. ChemAIRS is capable of supporting the integration of millions of internal ELN data, with a 99% success rate of ELN-reaction retrieval; by dynamically configuring the access rights of different project groups, ChemAIRS guarantees the security of customer data and enables differentiated searches for different users within the enterprise. ChemAIRS can also reduce the total route steps by 20-70% by integrating tens of millions of enterprise BB (Building Block) data, thus helping chemists to find shorter and more valuable potential routes. In addition, for the function of SA Score (evaluation of synthesis accessibility), ChemAIRS is capable of calculating the SA scores for 100,000 molecules in 7 hours and 48 minutes (in approximately 0.28 seconds per molecule); an internal test of 1346 molecules showed that there are 86% of the molecules got similar synthesis scores from ChemAIRS and from chemists.

Dr. Ning Xia, Founder & CEO of Chemical.AI, commented, “we are pleased to help NovAliX to improve the efficiency of its chemical synthesis services and reduce the cost of drug discovery. In the collaboration with NovAliX, we are also constantly improving ChemAIRS algorithm, substantially increasing its viability on the route design. In the future, we will work more closely with NovAliX to provide optimal AI solutions for customers.”

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