High performance Computing
The discovery of small-for molecule therapeutics COVID-19
We have now grown to almost 30 members with an extensive network of collaborators. We are pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on the following steps:
- Extensive supercomputer-based MD simulation of viral target proteins
- Ensemble docking to the targets
- The result is prioritized lists of compounds for experimental study
On this website you will find
- The modeled protein structures with brief explanations of how the models were constructed
- A list of MD simulations performed, and which models they were based upon
- A list of docking screens performed, on which MD simulations, which computers and where to find the results
We have now grown to almost 30 members with an extensive network of collaborators. We are pursuing a research program aimed at the discovery of small-molecule therapeutics for COVID-19. The methodology is structure-based drug discovery based on the following steps:
-Extensive supercomputer-based MD simulation of viral target proteins
-Ensemble docking to the targets
-The result is prioritized lists of compounds for experimental study
On this website you will find:
-The modeled protein structures with brief explanations of how the models were constructed
-A list of MD simulations performed, and which models they were based upon
-A list of docking screens performed, on which MD simulations, which computers and where to find the results
