Transforming biologics through computational modeling

Schrödinger announces expanded collaboration with AstraZeneca after tapping Google Cloud’s HPC solution earlier this month to bolster drug discovery efforts

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NEW YORK—United Kingdom-based AstraZeneca wants to further advance its small-molecule drug discovery efforts, and Schrödinger Inc. in the United States has stepped up to help them deploy its computational platform in that effort.
More specifically, Schrödinger, a company whose physics-based software platform is designed to enable discovery of high-quality, novel molecules for therapeutics and materials, on March 23 announced an expanded collaboration with AstraZeneca focused on refining a biologics modeling solution with the aim of speeding up the development of antibody and protein-based therapeutic candidates.
The new collaboration is aimed at enhancing Schrödinger’s Free Energy Perturbation (FEP+) technology for the optimization of key properties of biologics, such as affinity and selectivity, with particular focus on binding affinity.
“This expansion of our collaboration with AstraZeneca has the potential to transform biologics research by further extending the power of physics-based computational modeling to the design of antibodies and protein therapeutics,” said Dr. Robert Abel, executive vice president of science at Schrödinger. “It’s an exciting collaboration that underscores our commitment to continue investing in research to extend the reach of our industry-leading platform.”
Schrödinger is also applying its computational platform to a diverse and extensive pipeline of drug discovery programs in collaboration with other pharmaceutical companies and has also co-founded some biotech companies. In addition, Schrödinger is using its platform to advance a pipeline of internal, wholly-owned drug discovery programs.
Noted Tristan Vaughan, vice president of antibody discovery and protein engineering, R&D at AstraZeneca: “Our aim through this collaboration is to discover higher affinity, stable and more potent biologics much more efficiently than previously possible. This is part of an ambitious program we have to augment traditional protein-based drug design to deliver high-quality novel biologics rapidly to the clinic.”
Earlier in the month, Schrödinger entered into a three-year agreement with Google Cloud to substantially increase the speed and capacity of its drug discovery platform. As part of the agreement, Schrödinger has selected Google Cloud as the preferred cloud platform for its leading simulation software.
As the company noted, the deal “will enable broader chemical exploration and accelerate advanced molecular modeling across internal and collaborative programs.”
The strategic partnership reportedly gives Schrödinger’s drug discovery team access to the capacity equivalent of the world’s most powerful supercomputers by harnessing thousands of Google Cloud GPUs, which are designed to accelerate complex processes such as large-scale physics-based methods and machine learning through parallel computing. This expanded capacity is designed to further enable Schrödinger and its drug discovery collaborators to rapidly predict critical properties of billions of molecules per week.
“We’re excited to harness Google Cloud’s highly scalable system to run extensive free energy calculations to assess binding affinities through our compute-intensive FEP+ application. This partnership also enables us to further leverage BigQuery to analyze important molecular properties nearly instantaneously,” commented Shane Brauner, Schrödinger’s chief information officer. “This partnership is expected to allow us to expand the use of our physics-based computational platform to continue to rapidly explore very large swaths of chemical space.”
“Our collaboration with Schrödinger has the potential to improve drug discovery for research and life-science organizations by helping the industry move more quickly to identify molecules that can be developed into important therapeutics,” added Rob Enslin, president of Google Cloud. “We are thrilled to work closely with them as part of our long-running partnership.”

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