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PolarisQB and Fujitsu Launch Drug Discovery Platform

Polarisqb has partnered with Fujitsu to create a ground-breaking drug discovery platform combining quantum-inspired technology, machine learning, hybrid quantum mechanics and molecular mechanics simulations (QM/MM). This new platform enables significantly faster, more cost-effective discovery of novel lead molecules to develop new drugs. Polarisqb and Fujitsu have begun a drug discovery project targeting Dengue Fever which has no approved treatments.

Schrödinger Taps Google Cloud HPC Solution to Bolster Drug Discovery

Schrödinger has entered into a three-year agreement with Google Cloud to substantially increase the speed and capacity of its physics-based computational platform for drug discovery. “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,” said 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.”

Single-Cell Sequencing for Drug Discovery: Applications and Challenges

Sarah Middleton from GSK gave this talk at DOE CSGF 2019. “Advances in techniques for single-cell RNA sequencing have made it possible to profile gene expression in individual cells on a large scale, opening up the possibility to explore the heterogeneity of expression within and across cell types. This exciting technology is now being applied to almost every tissue in the human body, with some experiments generating expression profiles for more than 100,000 cells at a time.”

Insilico Medicine Brings GENTRL AI System to Open Source for Drug Discovery

Insilico Medicine has developed GENTRL, a new artificial intelligence system for drug discovery that dramatically accelerates the process from years to days. “By enabling the rapid discovery of novel molecules and by making GENTRL’s source code open source, we are ushering in new possibilities for the creation and discovery of new life-saving medicine for incurable diseases — and making such powerful technology more broadly accessible for the first time to the public.”

Video: ATOM Consortium to Accelerate AI in Drug Discovery with NVIDIA

The Public-private consortium ATOM has announced today that it is collaborating with NVIDIA to scale ATOM’s AI-driven drug discovery platform. “Scientists at ATOM have created a predictive model development pipeline that calls upon large datasets to build and test predictive machine learning models which consider pharmacokinetics, safety, developability, and efficacy. NVIDIA will provide additional resources that will enable this pipeline to be run at increased scale and speed.”

Canada’s CDRD to use AI for Drug Discovery

Today Canada’s National Centre for Drug Research and Development announced a collaboration with Schrödinger Inc to use artificial intelligence to help facilitate the development of new therapeutic antibodies. “We’re excited to work with CDRD to aggressively translate scientific discoveries into innovative therapeutic products,” said Dr. Ramy Farid, Schrödinger’s President and CEO. “This partnership is an important step forward in our efforts to extend the successes we’ve had in small molecule drug discovery to the development of novel biologics.”

Video: HPC at NIBR

“Focused on High Performance and Scientific Computing at Novartis Institutes for Biomedical Research (NIBR), in Basel Switzerland, Nick Holway and his team provide HPC resources and services, including programming and consultancy for the innovative research organization. Supporting more than 6,000 scientists, physicians and business professionals from around the world focused on developing medicines and devices that can produce positive real-world outcomes for patients and healthcare providers, Nick also contributes expertise in bioinformatics, image processing and data science in support of the researchers and their works.”

Supercomputing Drug Discovery to Combat Heart Disease

Using a unique computational approach to rapidly sample proteins in their natural state of gyrating, bobbing, and weaving, a research team from UC San Diego and Monash University in Australia has identified promising drug leads that may selectively combat heart disease, from arrhythmias to cardiac failure.

Insilico Applies Deep Learning to Drug Discovery

“The world of artificial intelligence is rapidly evolving and affecting every aspect of our daily life. And soon this progress will be felt in the pharmaceutical industry. We set up the Pharma.AI division to help pharmaceutical companies significantly accelerate their R&D and increase the number of approved drugs, but in the process we came up with over 800 strong hypotheses in oncology, cardiovascular, metabolic and CNS space and started basic validation. We are cautious about making strong statements, but if this approach works, it will uberize the pharmaceutical industry and generate unprecedented number of QALY,” said Alex Zhavoronkov, PhD, CEO of Insilico Medicine, Inc.

Accelerated Drug Discovery with Intel Xeon Phi

Drug discovery has accelerated with the advent of high performance computing and new algorithms. “A structural bioinformatics algorithm, eFindSuite, can be used to demonstrate how moving the code to a highly parallel implementation can speed up the computation, by using both the Intel Xeon processor and the Intel Xeon Phi coprocessor. eFindSuite is implemented in both Fortran 77 and C++.”