Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
"Our hybrid quantum–classical model surpasses classical models in performance and matches up well against the state of the art according to the Tartarus benchmark. We applied this model to design inhibitors targeting the complex KRAS protein, synthesizing and evaluating 15 promising ligands. Among these, ISM061-018-2 and ISM061-022 stood out, showing inhibitory effects on KRAS variants with ISM061-018-2 displaying a high binding affinity of 1.4 μM and broad activity across KRAS mutants. These results, derived from our hybrid approach, indicate superior efficacy to fully classical models and introduce potential chemotypes that expand the chemical space explored in KRAS inhibitor design."
Assistant Professor at Georgetown University School of Medicine
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