Qubit Pharmaceuticals Leverages NVIDIA and Hybrid Quantum Computing to Accelerate Drug Discovery

Qubit Pharmaceuticals, a deeptech specializing in simulation and molecular modeling through the use of quantum physics, announced on Wednesday, November 30 the creation of a platform aimed at accelerating drug discovery by hybrid, classical and quantum computing on the NVIDIA Quantum Optimized Device Architecture (QODA).

Qubits Pharmaceuticals was created in 2020, its five co-founders come from leading research institutions in France and the United States: CNAM, CNRS, University of Texas at Austin, Sorbonne University and University of Washington, in Saint Louis.

The company, based in Paris at the Paris Santé Cochin incubator and in the United States in Boston, is a member of NVIDIA Inception, a program that offers commercial support, expertise and go-to-market technology for startups in point. It has a 25 pflops supercomputer, Gaia, one of the largest GPU supercomputers in France for drug discovery.

It has also developed a software suite, Atlas, which, by creating real digital twins of physical molecules, performs calculations in a few hours that would take several years by conventional means, i.e. an acceleration of a factor of 100,000. While a classic search requires an average of 5,000 molecular syntheses, simulation reduces this number to about 200 and also allows several chemical families to be explored in parallel, rather than sequentially.

Thus, it is no longer necessary to synthesize drug candidates developed in chemistry or using artificial intelligence algorithms to validate their effectiveness: Atlas allows the modeling of molecules, their description and therefore the prediction of their action.

Atlas has enabled the company to discover new drug candidates against Covid in less than 6 months and to initiate several research programs in the field of cancer and inflammation.

Improve the modeling and simulation of complex targets

The search for drugs by simulation and modeling requires unprecedented computing capacities exceeding the petaflop, or more than one million billion operations per second.

For Qubits Pharmaceuticals, the future of molecular modeling and simulation in drug discovery should lie in the hybrid use of classical supercomputers and quantum computers, with quantum computers serving as accelerators for certain key computations in alongside GPU supercomputers.

To explore this new area of ​​research, Qubit chose NVIDIA QODA, a quantum-classical hybrid computing platform. This enables the seamless integration of quantum computing with the GPU-accelerated supercomputer, and is compatible with all quantum resources, including physical QPUs and emulation with cuQuantum.

QPUs, or quantum processing units, could accelerate key software cores for molecular modeling. For its part, the NVIDIA cuQuantum SDK, allows Qubit developers to simulate quantum circuits and thus design algorithms ready to run on future quantum computers.

Qubits’ new platform is accelerated by 200 GPUs (latest generation graphics cards) including NVIDIA’s DGX A100 systems, delivering unparalleled power for simulation and AI calculations according to the company. The combination of NVIDIA’s accelerated computing platform and Qubit’s Atlas software aims to halve the time needed to screen, select a drug candidate of interest and optimize it, and cut the necessary investments by more than 10.

Initially, this new platform aims to develop 10 internal research programs in the fields of oncology, inflammatory diseases and antivirals. The first drug candidates should be tested by pharmaceutical companies as early as 2023.

Robert Marino, CEO of Qubit Pharmaceuticals says:

“We are extremely proud two years after the creation of Qubit to have obtained the confidence of a world leader such as NVIDIA. By combining the computing power of NVIDIA and the simulation and molecular modeling capacity of Qubit, we are confident in our ability to significantly reduce the development time of new drugs and to reduce the cost of pre-clinical developments by ten. . This collaboration, unique in the world, is also a precursor in the field of quantum physics and should allow us to develop the first algorithms in this field applied to drug discovery. »

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Qubit Pharmaceuticals Leverages NVIDIA and Hybrid Quantum Computing to Accelerate Drug Discovery

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