Fig. 5
From: Deep learning pipeline for accelerating virtual screening in drug discovery
(A) Illustrates a molecular docking pose of the compound Clomipramine (depicted in pink spheres) within a binding site of the target protein VP35 (rendered in cyan ribbon diagram). Key interacting residues are highlighted and labeled. (B) Shows a similar docking pose for the compound Marizomib (again in pink spheres) within a binding pocket of the protein VP35 (this time in a wheat-colored ribbon diagram). Specific interactions with residues are detailed. (C) A line graph represents the average binding affinity of a series of compounds, indexed numerically along the x-axis. The data points are marked in blue, with lines extending vertically to indicate the variance or range of binding affinity measured for each compound. (D) Another line graph displays the average RMSD (Root Mean Square Deviation) for the same series of compounds. Each compound’s RMSD value is marked in red, with vertical lines illustrating the variability or precision of the docking pose in relation to a reference pose.
