Very beautiful benchmarking of free energy โ public datasets and the. Private data from 15 (!) pharmas. More error in the presumably more difficult private molecules. Exemplary methodology for real world comparison
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
pubs.acs.org/doi/10.1021/acsโฆ
#JCIM Vol66 Issue11 #compchem
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