Skip to main content
. Author manuscript; available in PMC: 2021 Mar 23.
Published in final edited form as: J Chem Inf Model. 2020 Feb 11;60(3):1494–1508. doi: 10.1021/acs.jcim.9b00652

Figure 4.

Figure 4

(A) The correlation of the Ligand AutoDock Vina score plotted against the AutoDock Vina based BScore for the beta clusters. The y=x line is plotted as a solid black line. For the majority of the beta cluster/ligand score pairs, the beta clusters have a lower (more favorable) score due to the larger size of the concave surface compared to the ligand. (B) shows two extreme examples where the ligand has a slightly more favorable score compared to its corresponding beta clusters (1QK4) and where the beta cluster is much more favorable than the ligand (3ISS). In both examples, contact beta atoms are colored green while non-contact beta atoms are colored red.