Figure 18. Validation of Eq. 6 with reported experimental data. The competing H-bond pairing process between inhibitors 64 and 65 demonstrates that the strong H-bond between 70 and Thr200 depicted as 71 (s-w pairing) is less favorable to binding affinity than the weak interaction between 64 and Thr200 depicted as 69 (w-w pairing)

From

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

María J. R. Yunta

American Journal of Modeling and Optimization. 2017, 5(1), 24-57 doi:10.12691/ajmo-5-1-3