Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
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.
Authors
- Igor Štagljar
- Jamie Snider (ORCID: https://orcid.org/0000-0001-5647-3729)
- Mohammad Ghazi Vakili (ORCID: https://orcid.org/0000-0002-2927-4975)
- Yudong Cao (ORCID: https://orcid.org/0000-0003-0201-3764)
- AkshatKumar Nigam (ORCID: https://orcid.org/0000-0002-5152-2082)
- Huel Cox (ORCID: https://orcid.org/0009-0004-5808-868X)
- Christoph Gorgulla (ORCID: https://orcid.org/0000-0001-6986-5270)
- Alex Zhavoronkov (ORCID: https://orcid.org/0000-0001-7067-8966)
- Eugene V. Radchenko (ORCID: https://orcid.org/0000-0002-2091-7022)
- Anna Lyakisheva
- Dmitry S. Bezrukov (ORCID: https://orcid.org/0000-0002-3173-2146)
- Daniil Polykovskiy (ORCID: https://orcid.org/0000-0002-0899-8368)
- Krishna Mohan Das (ORCID: https://orcid.org/0000-0002-0116-4256)
- Alán Aspuru‐Guzik (ORCID: https://orcid.org/0000-0002-8277-4434)
- Zhong Yao (ORCID: https://orcid.org/0000-0001-8981-9538)
- L. Bitar
- Dora Čerina (ORCID: https://orcid.org/0000-0002-1116-0136)
- Ardalan Hosseini Mansob
- Daniel Varoli
- Jinxin Liu (ORCID: https://orcid.org/0000-0003-0753-5342)
- Xiao Ding (ORCID: https://orcid.org/0000-0002-2792-3484)
- Feng Ren (ORCID: https://orcid.org/0000-0001-9157-9182)
- Fanye Meng
- Alex Aliper
- Danielle Tahoulas
Institutions
- Canadian Institute for Advanced Research (CA)
- St. Jude Children's Research Hospital (US)
- Harvard University (US)
- University Hospital Centre Zagreb (HR)
- University of Zagreb (HR)
- University of Toronto (CA)
- Harvard University Press (US)
- Zapata (United States) (US)
- Dana-Farber Cancer Institute (US)
- Insilicos (United States) (US)
- Public Health Ontario (CA)
- Vector Institute (CA)
- Mediterranean Institute for Life Sciences (HR)
- Stanford Medicine (US)
- University of Split (HR)
- Stanford University (US)
Publication Details
- Journal
- Nature Biotechnology
- Published
- 2025-01-22
- DOI
- https://doi.org/10.1038/s41587-024-02526-3
- Citations
- 48
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 72.21
Funders
- Nvidia
- St. Jude Children's Research Hospital
- Genome Canada
- Ontario Research Foundation
- Cystic Fibrosis Canada
- Ontario Genomics Institute
- Canada First Research Excellence Fund
- Defense Advanced Research Projects Agency
- Advanced Research Projects Agency
- Stanford Bio-X
- Canadian Institutes of Health Research
- Natural Resources Canada