Figure 6.

Impact of solute entropy corrections on our MMPB/GBSA calculations. (A) Spearman’s rank (r_s, unhashed bars) and Pearson’s r (r_p, hashed bars) values determined for MMPB/GBSA calculations on the 1G4 test set with ϵ_int set to 6 (Di 6). Results are presented using a variable number of waters without any entropy corrections included as well as with the Trunc-NMA and Int-Entropy approaches. (B) Exemplar scatter plots for the 1G4 test set with the PBSA approach (with ϵ_int set to 6) including 50 explicit water molecules. Panels compare no entropy corrections (left), with Int-Entropy corrections (middle) and with Trunc-NMA corrections (right). (C) Impact of the inclusion of the Int-Entropy correction to the A6 data set, with the r_s and r_p values colored as in (A). All results are without any explicit water molecules included. (D) Exemplar scatter plots for the A6 test set with the PBSA approach (with ϵ_int set to 6) and no explicit water molecules. Panels compare no entropy corrections (left), with Int-Entropy corrections (right). More complete results, including comparing the effect of removing outliers, are provided in Figure S11.