This study has been two years in the making and the results have already been widely discussed and compared against, but the paper is finally out in JCIM today!
pubs.acs.org/doi/10.1021/...
https://pubs.acs.org/doi/10.1021/acs.jcim.6c00089
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...
