We performed the MM-GBSA calculations using the GB-neck2 model in this work, which has not, to our knowledge, been benchmarked against older GBSA models (GB-HCT, GB-OBC1 and GB-OBC2 ) for affinity prediction. Protein targets are sensitive to GBSA models , hence using older GBSA models might improve the binding affinities. Another option is to perform MM-PBSA calculations instead, which are physically more accurate and computationally more expensive.