This is an update on [email protected]
’s efforts to assist researchers around the world taking up the global fight against COVID-19
After initial quality control and limited testing phases, [email protected]
team has released an initial wave of projects simulating potentially druggable protein targets from SARS-CoV-2
(the virus that causes COVID-19) and the related SARS-CoV virus (for which more structural data is available) into full production on Folding@
home. Many thanks to the large number of [email protected]
donors who have assisted us thus far by running in beta or advanced modes.
This initial wave of projects focuses on better understanding how these coronaviruses interact with the human ACE2 receptor
required for viral entry into human host cells, and how researchers might be able to interfere with them through the design of new therapeutic antibodies or small molecules that might disrupt their interaction.
In the coming days, we hope to take advantage of some of the new structural biology and biochemical data that is being rapidly released by researchers around the world who are working to understand these viruses and strategies for defeating them. This work has been largely disseminated by preprint servers such as bioRxiv
, which aim to make research rapidly available to both other researchers and the public for other scientists to broadly evaluate and immediately start building on. We have also forged several new collaborations with other laboratories where we hope [email protected]
will provide valuable support in COVID-19 research efforts.
While we will rapidly release the simulation datasets for others to use or analyze, we aim to look for alternative conformations and hidden pockets within the most promising drug targets, which can only be seen in simulation and not in static X-ray structures. We hope that these structures—once validated by emerging compound screening data—could help direct the virtual screening campaigns or the targeting of new pockets for which atomistic structures were not yet available.
Below, we provide short descriptions of the projects. Note that all input files are being made available on GitHub here for other researchers to take advantage of:
This repository will evolve over the coming days as we add more projects and documentation. We will start posting datasets with structures on publicly available servers as soon as we have useful data to report.