Flatiron Institute Using Argonne HPC to Design Peptide-based Drugs with Quantum Mechanics

A team from the Flatiron Institute is leveraging supercomputing resources from the Argonne Leadership Computing Facility to advance the design of peptides with the aim of speeding up the search for promising new drugs. “Existing peptide drugs rank among our best medicines, but almost all of them have been discovered in nature. They’re not something […]

QC Ware Launches Promethium for Pharmaceutical,  Chemical and Materials Discovery

PALO ALTO, Calif., April 18, 2023 — QC Ware, a provider of chemistry simulation and machine learning solutions, today announced the release of Promethium, a modern software-as-a-service (SaaS) quantum chemistry platform designed to accelerate pharmaceutical, chemical and materials discovery. Promethium’s platform offers a range of capabilities designed to help companies overcome various challenges in the […]

Silicon Mechanics Delivers 10x HPC Run Time Boost for Oklahoma Medical Research Foundation

[SPONSORED CONTENT]   In biomedical research it’s accelerate or perish. Drug discovery is a trial-and-error process driven by simulations – faster simulations, enabled by compute- and data-intensive technologies, mean more runs in less time, resulting in errors identified and solutions achieved. Established in 1946, the Oklahoma Medical Research Foundation is a nonprofit research institute with more than 450 staff and over 50 labs studying cancer, heart disease, autoimmune disorders and aging-related diseases. OMRF discoveries led to the first, U.S.-approved therapy targeting sickle cell disease and the first approved treatment for neuromyelitis optica spectrum disorder, an autoimmune disease.  The foundation’s research is enabled in part by advanced technology – accelerated clusters and high-performance data storage that support workloads fueled by massive data sets.

Dotmatics Launches Chemistry Solution for Small Molecule Drug Discovery

Boston, July 18, 2022 – Dotmatics, an R&D scientific software company connecting science, data and decision-making, today announced the release of its Chemistry Solution for Small Molecule Drug Discovery, a package of scientific R&D applications, workflows and data management capabilities. The solution combines Dotmatics’ enterprise scientific platform with workflows and best practices derived from the […]

Nvidia Partners with Schrödinger on Drug Discovery

SANTA CLARA, Calif.—GTC—April 12, 2021—NVIDIA today announced a strategic partnership with Schrödinger that harnesses NVIDIA DGX A100 systems to further 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 optimize Schrödinger’s software platform — designed to […]

3 National Labs Join ATOM Consortium for Drug Discovery

MARCH 29, 2021 — The Accelerating Therapeutics for Opportunities in Medicine (ATOM) consortium today announced the U.S. Department of Energy’s Argonne, Brookhaven and Oak Ridge national laboratories are joining the consortium to further develop ATOM’s artificial intelligence (AI)-driven drug discovery platform. The public-private ATOM consortium aims to transform drug discovery from a slow, sequential and high-risk process […]

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.”