Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 39843581.
- Also identified by DOI 10.1038/s41587-024-02526-3 and PMC identifier 12700792.
- Licence recorded as CC BY-NC-ND.
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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.
Medical subject headings
- Proto-Oncogene Proteins p21(ras)
- Algorithms
- Antineoplastic Agents