Fig. 4.

APF Similarity score versus ICM Docking Score for three Family B compounds containing the spiro core, docked to 40 protein conformations in Pocketome entry NR1H4_HUMAN_257_485, each in two independent runs: each compound generated 80 poses. Only the poses that have ICM docking score <0 are shown here. The pairwise APF distance between each pose were calculated, the poses were then clustered at an APF distance cutoff of 0.4. Poses belonging to the same cluster were represented by the same shape. After the release of the X-ray structure, each predicted pose’s RMSD to the correct pose was calculated and shown in color gradient according to the RMSD value