Simulations Plus Enters New Strategic Collaboration to Discover Anticancer Therapies Through Its AI-Driven Drug Design Technology

Drug discovery services partnership with Sino-American Cancer Foundation focuses on the development of actionable hits against the MTHFD2 target

Simulations Plus, a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy, announced that it established a strategic research collaboration with the Sino-American Cancer Foundation (SACF). This collaboration will leverage Simulations Plus’ staff and Artificial Intelligence-driven Drug Design (AIDD) technology in the ADMET Predictor® software platform to support the discovery and design of novel inhibitors of methylenetetrahydrofolate dehydrogenase 2 (MTHFD2), an emerging cancer target.

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“SACF has had an active interest in AI for de novo design for some time, and we have found a trusted partner in Simulations Plus to help us integrate this into our research”

Per the terms of the collaboration, Simulations Plus will develop quantitative structure-activity relationship (QSAR) models for efficacy against MTHFD2, using information from SACF as well as academic and patent literature. The biologists, computational and medicinal chemists in the Early Drug Discovery Services team at Simulations Plus will work with the researchers at SACF to define the multi-objective parameters against which the lead molecule(s) will be optimized. The new AIDD Module in ADMET Predictor® will then be employed to generate libraries of virtual compounds that are optimized for potency and other chosen parameters. The teams will select promising candidates for synthesis and testing, and ensuing rounds of QSAR model building and AIDD optimization will be performed until the milestone criteria in the collaboration agreement are achieved.

“We value the trust and confidence SACF has in our team and AI technology to complement and accelerate conventional drug design and lead optimization processes,” said Dr. Jeremy Jones, Principal Scientist at Simulations Plus and project lead. “By combining their drug discovery expertise with our algorithmic and data science know-how, we are confident we will successfully support their hit-to-lead target development activities.”

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As part of this agreement, SACF will provide upfront funding to Simulations Plus to design a set number of compounds for efficacy against MTHFD2 which will be exclusive to SACF. Subsequent milestone payments will be made as key research and development goals are met.

“SACF has had an active interest in AI for de novo design for some time, and we have found a trusted partner in Simulations Plus to help us integrate this into our research,” added Dr. Frank Luh, CEO of SACF. “Scientists from the two organizations will work side-by-side to combine SACF’s data with all that Simulations Plus offers to identify the next generation of compounds that could help in the treatment of cancer.”

John DiBella, SLP Division President, said, “The Early Drug Discovery Services offering at Simulations Plus is tailor made for this type of partnership, where our team of experts, including computational, medicinal, and cheminformatics specialists, provide end-to-end AI-driven drug discovery and optimization support to complement the SACF team. Simulations Plus continues to invite future collaborations which benefit organizations and, most importantly, the global communities we serve.”

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