A tie-up between NVIDIA and drug discovery platform Schrödinger could help to accelerate the development of new therapeutics by speeding up the accurate evaluation of billions of molecules.
The partnership aims to help startups and multinationals in the biotech and pharmaceutical industries to further accelerate drug discovery “at supercomputing scale”.
Companies of all sizes will be able to simulate molecular combinations with physics and AI to identify and optimise the most promising compounds for potential therapeutic use.
Companies can run this research on private clouds featuring the Schrödinger platform running on the ‘NVIDIA DGX SuperPOD’, which is available to install on premises or in a colocation facility.
The strategic partnership harnesses NVIDIA’s ‘DGX A100’ system to expand the speed and accuracy of Schrödinger’s computational drug discovery platform and enable rapid, accurate evaluation of billions of molecules for potential development of therapeutics.
The companies will optimise Schrödinger’s software platform — designed to model and predict the properties of novel molecules — for the NVIDIA DGX SuperPOD, which is built with NVIDIA DGX A100 systems and NVIDIA InfiniBand HDR networking.
The work includes the physics-based modelling in Schrödinger’s product suite, as well as support for NVIDIA Clara Discovery, a collection of advanced AI frameworks, applications and pre-trained models for the most advanced computational drug discovery.
Additionally, the companies will partner on scientific and research breakthroughs to further advance physics-based computing and machine learning for drug discovery.
For each potential drug candidate, Schrödinger routinely evaluates tens of thousands of molecules with its most computationally intensive physics-based approaches. This requires hundreds of thousands of hours of GPU time on high-performance computers.
Patrick Lorton, chief technology officer at Schrödinger said: “The predictive modeling built into our platform is designed to dramatically expand and accelerate the search for high-quality therapeutic molecules, and NVIDIA is a key technology partner in this work.
“Our advanced computational software helps the world’s biggest pharma companies explore more of the chemical space and reach high-quality candidates more quickly, with far less compute cost, than traditional methods.”
Kimberly Powell, vice president of healthcare at NVIDIA, said: “Computational drug discovery is improving accuracy with Schrödinger’s advanced combination of simulation with machine learning.
“Together, we’re giving the pharmaceutical industry a scientific instrument that delivers super-high-throughput lead generation to improve and accelerate the success of drug candidates.”