Table 1.
xtal-1: library based on single-state design of the crystal structure. NMR-1: library based on single-state design of the constrained minimized average NMR solution structure. NMR-60: library based on multistate design of the 60-member NMR structural ensemble. cMD-128: library based on multistate design of the constrained molecular dynamics ensemble. uMD-128: library based on multistate design of the unconstrained molecular dynamics ensemble.