MolSSI’s Response to the COVID-19 Pandemic

MolSSI COVID-19 Molecular Structure and Therapeutics Hub:

MolSSI is coordinating and has built the COVID-19 Molecular Structure and Therapeutics Hub ( to gather and disseminate the molecular sciences’ community efforts on the pandemic in one location. The main goals of this Hub are to provide a single source for researchers in the Computer Aided Drug Design (CADD), the Drug Discovery (DD), molecular modeling, and molecular simulation communities to not only share their efforts, but benefit from the advances of others looking to flex their scientific prowess and help tackle the ongoing pandemic.  We and our partner, BioExcel, are amassing critical information to accelerate drug discovery for the molecular modeling and simulation community in support of COVID-19 research.  This critical effort is coordinated with the large, grass-roots effort described in this open letter to the biomolecular simulation community.

MolSSI COVID-19 Seed Software Fellowships:

We are also engaging the CMS community through a number of Software Fellowships for graduate student and postdocs to carry out software development, data science, workflows, and machine learning to augment raw MD data for ligand docking and scoring, molecular property prediction, and complex workflow challenges that are especially relevant to the COVID-19 pandemic.  These new Fellows were announced at the beginning of May.

MolSSI Education Moves to Online Delivery:

We have moved our live education workshops online. During the months of April and June we offered our Python Data and Scripting Workshop as a multi-part webinar series, and in May we offered our Python Package Development Best Practices Workshop using the same format.  The June webinar series is now available online.

How our colleagues at NSF-related initiatives are responding to COVID-19:

MolSSI is not alone in this effort.  In addition to the efforts of BioExcel, these NSF-related projects are also using cyberinfrastructure and high-performance computing to advance COVID-19 research:

How you can engage with us in responding to COVID-19:

  • Please visit to deposit any data (small molecules, models, simulation data, new targets, etc).  Importantly, MolSSI is now set up to mint DOIs for any of your deposited data before publication so that your work can be cited.
  • Weigh in on what is useful data through GitHub; we would appreciate any feedback to improve this resource.
  • Reach out to us at