DOD supercomputers virtually screen millions of drug compounds with SwRI’s Rhodium software
Credit: Southwest Research Institute
SAN ANTONIO — May 28, 2020 — Using Department of Defense supercomputers, Southwest Research Institute is virtually screening millions of drug compounds to search for and test possible treatment options for the novel coronavirus 2019. The Henry M. Jackson Foundation for the Advancement of Military Medicine Inc. (HJF) has awarded SwRI a $1.9 million, one-year contract to support these efforts to identify potential COVID-19 treatments. HJF supports COVID-19 countermeasure development at the Walter Reed Army Institute of Research.
SwRI is working with the DOD High Performance Computing Modernization Program to rapidly screen potential drug compounds using SwRI’s 3D drug screening software tool, Rhodium™. Using supercomputers speeds up the screening process allowing evaluation of possible therapeutic compounds to increase from 250,000 compounds a day to more than 40 million compounds in just one week.
“This grant will enable SwRI to collaborate to develop safe antiviral drug therapy treatment options for COVID in record time,” said Dr. Joe McDonough, director of SwRI’s Pharmaceutical and Bioengineering Department. “SwRI is using its Rhodium modeling technology to continue the search for an effective drug and has already screened more than 40 million compounds.”
As a drug development tool, Rhodium helps scientists rapidly predict how protein structures in infectious diseases will bind with drug compounds to find viable candidates for development into therapies.
“Rhodium is helping us quickly identify highly probable compounds from databases with existing drug candidates to narrow down our focus,” said Dr. Jonathan Bohmann, an SwRI principal scientist leading COVID-19 drug screening work. “As we identify potential candidates, we have moved them on to testing.”
SwRI is also conducting laboratory screening of compounds, assessing toxicity to help filter potential treatment options. Once compounds are tested and meet the criteria set for safety and efficacy, SwRI will be involved in formulation development and production scale-up for the compounds. The Institute has previously used this process to develop drug treatment therapies for Ebola virus, malaria and other infectious diseases.
“This is definitely a priority project, and we understand the urgency,” said Nadean Gutierrez, project manager and SwRI research scientist. “We are utilizing Rhodium and other screening tools to expeditiously screen existing compounds as well as identify novel drug candidates against COVID-19. Right now, we are working toward testing up to 500 compounds in laboratory toxicity testing. Once these compounds have been identified by Rhodium and then passed toxicity testing, they move to the Texas Biomedical Research Institute (Texas Biomed) for the next steps in testing.”
When news began to emerge about COVID-19, SwRI immediately began the search for a treatment, teaming with other scientists and tapping into SwRI internal research funding.
“SwRI began looking for a treatment to stop COVID-19 as soon as the virus’ protein was published in February,” McDonough said. “Working with existing collaborators at Texas Biomed, U.S. Army Medical Research Institute of Infectious Diseases (USAMRIID) and Walter Reed Army Institute of Research (WRAIR), SwRI scientists identified 60 compounds from a library of more than 6 million compounds. These are already being tested at USAMRIID and Texas Biomed. SwRI continues to fund the development of a treatment internally along with collaborators.”
This work may also help find future treatment options for severe acute respiratory syndrome (SARS) and Middle East Respiratory Syndrome (MERS), which show similar binding domains as the COVID-19 protein.
“Under this program, SwRI will identify drug candidates that will be tested at USAMRIID, WRAIR and TBRI with the goal of demonstrating efficacy as early as next year,” McDonough said.
The U.S. Army Medical Research Acquisition Activity, 820 Chandler Street, Fort Detrick, Maryland 21702-5014 is the awarding and administering acquisition office.
This work was supported by the U.S. Army Medical Research Acquisition Activity, under Award No. W81XWH1820040. Opinions, interpretations, conclusions and recommendations are those of the author and are not necessarily endorsed by the U.S. Army Medical Research Acquisition Activity.
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Tracey M.S. Whelan