This is the project that I alluded to. We tuned the system, the code, the environment. We wrote tooling to massively simplify job creation and submission. Moreover, we worked around numerous issues that arise in each technological layer.
Multiple simultaneous tools are being deployed to work on this, and I am hopeful that the net result of this are a few small molecules that will have action against this disease.
A few needles in a combinatorically huge number of haystacks. This is where HPC technologies to reduce the search space, and, where needed, brute force these efforts, really shine. As they say, the journey of 1000 km starts with a step. We are taking many steps. Very … very fast.