COVID-19 Computational Drug Discovery Collaborative

We aim to contribute to the discovery of small-molecule therapeutics for COVID-19 by using the facilities of the COVID-19 HPC Consortium to perform structural modeling, molecular dynamics simulation, and ensemble docking of chemical databases.

The discovery of small-molecule therapeutics for covid-19 

The History

Our team has a drug discovery pipeline that has produced validated hit compounds for 16 different drug targets over the past few years. (references) In January 2020 the genome of the SARS-CoV-2 virus became available. Using this information, in mid-February 2020 we published a paper on ChemXiv on structural modeling, enhanced-sampling MD and ensemble docking of a repurposing database to the SARS-CoV-2 spike protein. This paper attracted considerable attention and contributed to the formation of the national supercomputing initiative.

Our team has a drug discovery pipeline that has produced validated hit compounds for 16 different drug targets over the past few years. (references) In January 2020 the genome of the SARS-CoV-2 virus became available. Using this information, in mid-February 2020 we published a paper on ChemXiv on structural modeling, enhanced-sampling MD and ensemble docking of a repurposing database to the SARS-CoV-2 spike protein. This paper attracted considerable attention and contributed to the formation of the national supercomputing initiative.

The Goal

Our team consists of scientists from Oak Ridge National Laboratory, Argonne National Laboratory, Berkley National Laboratory, The University of Tennessee, University of Kentucky, The University of Alabama in Huntsville, IBM, and University of L’Aquila. We have also established collaborations with The University of Tennessee Health Science Center, Novartis, IBM Europe/Asia/EU, Google, and Harvard University. We have now grown to almost 30 members with an extensive network of collaborators pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on a three-step process.

Members

Collaborators

Members

Collaborators

Drug Discovery Collaborative

Members & Collaborators

Our team consists of scientists from Oak Ridge National Laboratory, Argonne National Laboratory, Berkley National Laboratory, Brookhaven National Laboratory, The University of Tennessee, University of Kentucky, The University of Alabama in Huntsville, and The City University of New York. We have also established collaborations with The University of Tennessee Health Science Center, Novartis, IBM Europe/Asia/EU, Google, NVIDIA, Scripps Research, University of L’Aquila, New York City College of Technology, and Harvard University. We have now grown to almost 30 members with an extensive network of collaborators pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on a three-step process.

Members & Collaborators

Our team consists of scientists from Oak Ridge National Laboratory, Argonne National Laboratory, Berkley National Laboratory, Brookhaven National Laboratory, The University of Tennessee, University of Kentucky, The University of Alabama in Huntsville, and The City University of New York. We have also established collaborations with The University of Tennessee Health Science Center, Novartis, IBM Europe/Asia/EU, Google, NVIDIA, Scripps Research, University of L’Aquila, New York City College of Technology, and Harvard University. We have now grown to almost 30 members with an extensive network of collaborators pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on a three-step process.