Figure 4.

Differences in (A) radius of gyration (R_gyr) and (B) polar surface area (PSA) plotted vs differences in RMSD for drugs and clinical candidates in the dataset that have three or more conformations. The crystal structure in which each of the five compounds adopts a conformation having the minimum R_gyr or 3D PSA, respectively, was chosen as reference. The reference value was then subtracted from the R_gyr and 3D PSA values, respectively, of the other conformations, and the differences were plotted vs the differences in RMSD.