Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
(A) Comparison between experimental Ki values and the affinity predicted by molecular docking for all studied compounds. Determination coefficient R2 = 0.805 and Spearman’s rank correlation coefficient ρ = 0.81. (B,C) An illustrative example (3-Br-α-PVP and 4-Br-α-PVP) of the interaction mechanism predicted. Electrostatic map is shown describing the preferred interacting regions with H-bond acceptors (red), H-bond donors (blue), and hydrophobic regions (white).
