For the First Time, Quantum-Enhanced Generative AI Generates Viable Cancer Drug Candidates
The research demonstrates a breakthrough in applying quantum-enhanced generative AI to drug discovery using today’s quantum devices.
In the study, the researchers utilized generative AI to develop novel KRAS inhibitors, a critical focus in cancer therapy historically deemed “undruggable” due to its intrinsic biochemical properties. Generative models running on classical hardware, quantum hardware (specifically, a 16-qubit IBM device), and simulated quantum hardware generated one million drug candidates each, which were then filtered algorithmically and by humans. The resulting 15 molecules were then synthesized and tested through cell-based assays. The two molecules generated by the quantum-enhanced generative model were distinct from existing KRAS inhibitors and showed a superior binding affinity over the molecules generated by purely classical models.
“This project is an exciting demonstration of how quantum and classical computing can complement each other to deliver an end-to-end solution,” said
The research is currently published on ArXiv as it awaits peer review. The study is a follow-up to a study published by the team in 2023, in collaboration with Foxconn, that first showed the promise of quantum generative AI for drug discovery.
“This research provides further validation of the potential of Insilico’s generative AI engine, Chemistry42, to be combined with quantum-augmented generative models in order to develop novel therapeutic possibilities for difficult-to-drug targets in cancer and other indications,” says
The news also follows a recent announcement that Zapata AI has entered a new strategic partnership with
“I have always been excited about the potential of AI and quantum computing for drug and materials discovery,” said Alán Aspuru-Guzik, a professor of Chemistry and Computer Science at the
The research leveraged the QML Suite Python Package available on Zapata AI’s Orquestra® platform, which can be accessed here.
About Zapata AI
Zapata AI is an Industrial Generative AI company, revolutionizing how enterprises solve complex problems with its powerful suite of Generative AI software. By combining numerical and text-based solutions, Zapata AI empowers industrial-scale enterprises and government entities to leverage large language models and numerical generative models better, faster, and more efficiently delivering solutions to drive growth, savings and unprecedented insight. With proprietary science and engineering techniques and the Orquestra® platform, Zapata AI is accelerating Generative AI’s impact in Industry. The Company was founded in 2017 and is headquartered in
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