Simulations Plus Inc., a leader in cheminformatics and biosimulation solutions, has announced the results of its artificial intelligence-driven drug design collaboration with the Institute of Medical Biology of the Polish Academy of Sciences. The study, published in the American Chemical Society Medical Chemistry Letters, revealed that 70% of compounds designed using the ADMET Predictor demonstrated significant activity during in vitro testing. The collaboration, initiated in 2023, focused on developing novel RORγ/RORγT ligands, which play a role in gene expression related to inflammation and immune responses. Among the 27 compounds tested, the lead compound exhibited potent inverse agonist activity with a novel indolizine scaffold, showing strong efficacy in cellular assays and no significant cytotoxicity. These findings underscore the potential of AI-driven optimization in accelerating drug discovery.
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