“…The performance of MM/PBSA varies substantially in literature in both prospective and retrospective applications, including in the rescoring of binding poses, binding affinity prediction and virtual screening (Rastelli & Pinzi, 2019;Yang et al, 2011;Yau, Emtage, Chan, Doughty, & Loo, 2019;Zhou, Wang, & Bryant, 2009). For example, in one assessment of binding affinity prediction encompassing several different proteins, the correlation coefficients between experimental and MM/PBSA-calculated binding free energies varied from as low as −0.20 to as high as 0.92 using the same procedure (Hou, Wang, Li, & Wang, 2011).…”