NEW YORK, BRONX (ORDO News) — New prospects in medicine have opened up thanks to the introduction of machine learning in the search for effective immunomodulators.
Scientists at the Pritzker School of Molecular Engineering (PME) at the University of Chicago have discovered potential drugs that can boost the immune system in the fight against cancer and other diseases. The results of the study were published in the journal Chemical Science.
The study included a high-throughput screening of 140 thousand small molecules based on an active learning method. This approach combines the power of artificial intelligence and high-throughput experiments to analyze huge numbers of molecules. Result? Creation of a QSAR (Quantitative Structure Activity Relationship) model capable of predicting the activity of a molecule based on its structure.
The number of potentially active molecules in the molecular world is enormous—more than 10 to the 60th power—which makes drug discovery extremely complex. Experimental screening captures only a small fraction of this diversity.
The scientists scanned just 2,880 compounds, representing two percent of the entire molecular space. And yet, after four rounds of screening, molecules with potentially revolutionary immunomodulatory properties were discovered.
These compounds affected key immune responses by enhancing or weakening signaling pathways important for fighting inflammation, viruses, and immune activation.
The most promising candidates improved NF-κB activity by 110%, increased IRF activity by 83%, and inhibited NF-κB activity by 128%. This occurred when using agonists of signaling pathways that mimic the effects of pathogens.
One of the compounds discovered showed a threefold increase in interferon-beta production when exposed to a STING agonist, which could be revolutionary in boosting immunity in the fight against tumors.
The researchers’ plans include deeper characterization of the discovered candidates, including testing in living organisms to understand their mechanisms of action. This opens up new prospects in the field of drugs and immunotherapy, leading to more effective methods of combating diseases.
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News agencies contributed to this report, edited and published by ORDO News editors.
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