Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

2025/01/22 by Mohammad Ghazi Vakili, Christoph Gorgulla, Jamie Snider +22 · 1 voice · 2 citations
Computer Science · #Computational Drug Discovery Methods

paper · pdf · doi:10.1038/s41587-024-02526-3

openalex publication_date 2025/01/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

We introduce a quantum–classical generative model for small-molecule design, specifically targeting KRAS inhibitors for cancer therapy. We apply the method to design, select and synthesize 15 proposed molecules that could notably engage with KRAS for cancer therapy, with two holding promise for future development as inhibitors. This work showcases the potential of quantum computing to generate experimentally validated hits that compare favorably against classical models. A hybrid model combines quantum and classical approaches to generate compounds targeting the KRAS protein.

Citations

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Cited by

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Discussions

• Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors. #NatureBiotechnology "This work showcases the potential of quantum computing to generate experimentally validated hits that com [bsky, 3 points, 0 comments]

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