Researchers found 70% of compounds designed in ADMET Predictor demonstrated significant activity during in vitro testing
Simulations Plus, Inc. (Nasdaq: SLP) (“Simulations Plus”), a leading provider of cheminformatics, biosimulation, simulation-enabled performance and intelligence solutions, and medical communications to the biopharma industry, today announced that experimental results of its artificial intelligence-driven drug design (AIDD) collaboration with the Institute of Medical Biology of the Polish Academy of Sciences (IMB PAS) have been published in the American Chemical Society (ACS) Medical Chemistry Letters.
Simulations Plus and IMB PAS launched their collaboration in 2023 to use the AIDD module in ADMET Predictor® to design novel RORγ/RORγT ligands, molecules that impact gene expression related to inflammation and immune responses. Within three months, the two teams had developed models to predict RORγ/RORγT ligand potency, designed potential ligands simultaneously optimized for potency, in vivo absorption, synthesizability, and ADMET risk, synthesized compounds, and completed initial in vitro potency and toxicity testing. The recently published results show that the vast majority of compounds tested had strong potency for the target that was close to or better than the values predicted by ADMET Predictor.
“Among the 27 compounds we tested, an impressive 70% demonstrated significant inhibition of RORγT activity, with our lead compound exhibiting potent inverse agonist activity and a novel indolizine scaffold not previously reported for this target,” said Rafal A. Bachorz, Senior Principal Applied Scientist at Simulations Plus and lead author of the publication. “Importantly, this compound displayed strong efficacy in cellular assays, no significant cytotoxicity, and effectively suppressed the expression of proinflammatory Th17 cytokines in human T cells. In vitro ADMET profiling of our most potent compound showed that this molecule possesses favorable drug-like properties, as predicted by ADMET Predictor, supporting its potential as a promising lead for further optimization. These findings highlight the power of AI-driven, multi-parameter optimization in accelerating drug discovery and underscore the potential of our approach to deliver innovative therapies for patients across the globe.”
“We are delighted to see the validation of our models and ADMET Predictor platform,” said Viera Lukacova, Chief Scientific Officer at Simulations Plus. “ADMET Predictor and the AIDD module provide our clients with a first-to-invent advantage by harnessing artificial intelligence and machine learning (AI/ML) to design and optimize compounds for specific targets. We are particularly pleased to collaborate with the scientists at IMB PAS to advance their research on RORγ/RORγT receptors and their potential role in cancer progression, and we look forward to extending this partnership through further rounds of scaffold optimization based on the promising results achieved to date.”
Learn more about ADMET Predictor and the AIDD module.
About Simulations Plus, Inc.
With more than 25 years of experience serving clients globally, Simulations Plus stands as a premier provider in the biopharma sector, offering advanced software and consulting services that enhance drug discovery, development, research, clinical trial operations, regulatory submissions, and commercialization. Our comprehensive biosimulation solutions integrate artificial intelligence/machine learning (AI/ML), physiologically based pharmacokinetics, physiologically based biopharmaceutics, quantitative systems pharmacology/toxicology, and population PK/PD modeling approaches. We also deliver simulation-enabled performance and intelligence solutions alongside medical communications support for clinical and commercial drug development. Our cutting-edge technology is licensed and utilized by leading pharmaceutical, biotechnology, and regulatory agencies worldwide. For more information, visit our website at www.simulations-plus.com. Follow us on LinkedIn | X | YouTube.
About the Institute of Medical Biology of the Polish Academy of Sciences
The Institute of Medical Biology of the Polish Academy of Sciences, in its current form, was established in 2008. However, it is the legal successor to earlier units of the Polish Academy of Sciences, the oldest of which dates back to 1959. The Institute conducts scientific research in the field of biomedical sciences, with a focus on uncovering the fundamental molecular mechanisms underlying physiological and pathophysiological processes, as well as advancing medical biotechnology. The Institute actively contributes to the development of these scientific fields through both basic and applied research.
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