Simulations Plus Enters Partnership to Apply AI/ML Technologies to Design Novel Compounds

Promising intellectual property resulting from the collaboration with Polish Academy of Sciences will be jointly owned for further development opportunities

Simulations Plus, a leading provider of modeling and simulation software and services for pharmaceutical safety and efficacy, announced that it entered into a collaborative research agreement with the Institute of Medical Biology of the Polish Academy of Sciences (IMB PAS) to jointly design new compounds for the RORγ/RORγT nuclear receptors using its cutting-edge artificial intelligence (AI) / machine learning (ML) technology in the ADMET Predictor software platform.

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“We are excited to work with the IMB PAS to apply our cheminformatic toolkits with the AIDD Module to generate novel chemical matter for the human RORγ/RORγT nuclear receptors.”

Per the terms of the collaboration, Simulations Plus will deploy the AIDD Module in ADMET Predictor® to create predictive models of inhibition and activation for the human RORγ/RORγT nuclear receptors. The computational and medicinal chemists at Simulations Plus will then interact with researchers at the IMB PAS to define the multi-objective parameters against which the lead molecule(s) will be optimized. The generative chemistry approaches within the AIDD Module will produce novel libraries of virtual compounds with desired combinations of the properties chosen, and the IMB PAS will synthesize and test promising analogs. Emerging intellectual property, in the form of encouraging lead compounds, will be jointly owned by Simulations Plus and IMB PAS for further development opportunities.

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“Many organizations continue to explore the use of AI algorithms to complement the drug design and lead optimization process with human interaction,” said Dr. Rafal Bachorz, Senior Cheminformatics Scientist II at Simulations Plus and project lead. “We are excited to work with the IMB PAS to apply our cheminformatic toolkits with the AIDD Module to generate novel chemical matter for the human RORγ/RORγT nuclear receptors.”

“Simulations Plus is an organization that has the AI-based drug discovery technology and computational/medicinal chemistry skills which are unique in a partner,” added Professor Jarosław Dziadek, director of the IMB PAS. “Our goal is to combine our expertise with RORγ/RORγT receptor biology, which many pharmaceutical companies are targeting as it may be involved in the progression of certain types of cancer, and relevant assays of receptor activity with all that Simulations Plus offers to accelerate the design and optimization of novel lead molecules.”

John DiBella, SLP Division President, said: “This collaboration is another in a long line of ‘win-win’ situations, although this time with a twist. Both Simulations Plus and the IMB PAS will be making meaningful contributions in areas where each organization is strongest, and we will share equally the promising outcomes which are generated. We are highly motivated to explore where this will take us in terms of identifying the next generation of compounds that could help in the treatment of cancer. Simulations Plus continues to invite future collaborations which benefit organizations and, most importantly, the global communities we serve.”

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