That said, prior fragment-based DFT calculations of single-pose interaction energies (as in the present work) have established that these ∆E int values exhibit remarkably good correlations with experimental ∆G • bind values, even while they differ by an order-ofmagnitude in absolute value. In some cases, very simple SASA-dependent entropy corrections have been added to fragment-based DFT calculations of ∆E int . In other cases, however, good correlations are observed even without such a correction. For the purpose of obtaining training data for ML, direct correlation with experiment is not the most important consideration; sampling, solvation, and entropic corrections can be added later, using a low-cost ML force field trained on ∆E int values from electronic structure calculations. What is more important is obtaining high-quality quantumchemical benchmark data.