Fig. 3. Validation of Eq. 6 with reported experimental data.

(A) Structures of the inhibitors used in this figure. Inhibitors 1 and 2 are scytalone dehydratase inhibitors. Inhibitors 3 and 4 are carbonic anhydrase inhibitors. (B) The competing H-bond pairing process between inhibitors 1 and 2 is used to calculate whether s-s H-bond pairings enhance ligand binding affinity. (C) The competing H-bond pairing process between inhibitors 3 and 4 demonstrates that the strong H-bond between 4 and Thr²⁰⁰ (s-w pairing) is less favorable to binding affinity than the weak interaction between 3 and Thr²⁰⁰ (w-w pairing).