BOSTON, February 20, 2024 — Zapata Informatique, Inc. (Zapata AI) announced today that its scientists, in collaboration with Insilico Medicine, the University of Toronto and St. Jude Children’s Research Hospital, have demonstrated the first instance of a generative model running on quantum hardware surpassing classic peak performance. models to generate viable anticancer drug candidates. The research points to a promising future for hybrid quantum generative AI for drug discovery using today’s quantum devices.
In the study, researchers used generative AI to develop novel inhibitors of KRAS, a key focus of cancer treatment historically considered “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 each generated a million drug candidates, which were then filtered algorithmically and by humans. The resulting 15 molecules were then synthesized and tested by cellular assays. Both molecules generated by the enhanced quantum generative model were distinct from existing KRAS inhibitors and exhibited higher binding affinity than molecules generated by purely classical models.
“This project is an exciting demonstration of how quantum and classical computing can complement each other to provide an end-to-end solution,” said Yudong Cao, CTO and co-founder of Zapata AI. “The collaboration between Zapata, UofT, St. Jude and Insilico is also a great example of how startup and university ecosystems can leverage each other’s advantages to drive progress.” We look forward to taking this research further to advance discovered molecules through the drug discovery pipeline, apply our methodology to other disease targets, and expand our enhanced quantum generative AI to other use cases industrial with complex design challenges.
The research is currently published on ArXiv as it awaits peer review. THE study follows a study published by the team in 2023, in collaboration with Foxconn, which showed for the first time 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 combine with quantum-augmented generative models to develop new therapeutic possibilities for difficult-to-treat targets in cancer and other indications “, says Alex Zhavoronkov. , PhD, founder and co-CEO of Insilico Medicine. “This represents an important first step toward a more advanced future in drug discovery and we look forward to working with Zapata AI and Alán Aspuru-Guzik at the University of Toronto to further develop these methods.”
The news also follows a recent announcement that Zapata AI has entered into a new strategic partnership with D-Wave Quantum Inc. (NYSE: QBTS) (“D-Wave”), with an initial focus on building quantum generative AI models that accelerate the discovery of new molecules for commercial applications. “For the first time ever, we were able to produce truly effective drug molecules using quantum-enhanced generative AI,” said Christopher Savoie, CEO and co-founder of Zapata AI. “The best part is, this is just the beginning. This is the same technology that we are developing into a commercial product through our work with D-Wave, which we plan to bring to market quickly given the advanced commercial maturity of Zapata’s generative AI technology and D-Wave Annealing Quantum Computing. We look forward to expanding this research to discover new molecules for drug discovery and other industrial applications.
“I have always been excited about the potential of AI and quantum computing for drug and materials discovery,” said Alán Aspuru-Guzik, professor of chemistry and computer science at the University of Toronto. , as well as co-founder and scientific advisor. by Zapata AI. “We are just beginning to see how to integrate quantum computing modules into the drug discovery pipeline. It’s great to see that we were able to successfully discover a new compound to inhibit KRAS. Many questions are open. Although everything you can do in this article can also be done with a classical computer, it is exciting to see that this work paves the way for future, more powerful quantum computers to demonstrate their capabilities. The global research community will be able to further improve this unique experiment.
The research used the Python package of the QML suite available on the Zapata AI Orquestra platform, accessible here.
About Zapata AI
Zapata AI is an industrial generative AI company that is revolutionizing the way businesses solve complex problems with its powerful suite of generative AI software. By combining digital and text-based solutions, Zapata AI enables industrial-scale enterprises and government entities to leverage large linguistic models and digital generative models more efficiently, quickly and efficiently, providing solutions for driving growth, economies and unprecedented insights. Through proprietary scientific and engineering techniques and the Orquestra platform, Zapata AI is accelerating the impact of generative AI on the industry. The company was founded in 2017 and is headquartered in Boston, Massachusetts. On September 6, 2023, Zapata AI entered into a definitive business combination agreement with Andretti Acquisition Corp. (NYSE:WNNR).
Source: Zapata AI
