Fig. 1.

(A) Flowchart representing the process of virtual screening. (B) Identification of the active site in the vicinity of human cathepsin V Cys25 and co-crystalized with the covalent vinyl sulfone inhibitor ligand. The protein (PDB ID: 1FH0) is depicted in a cartoon model with the docking volume highlighted as a blue mesh. (C) The docking protocol for validating the co-crystalized (0IW) covalent vinyl sulfone inhibitor (green stick model) with the docked conformation of 0IW (magenta stick model). The protein is shown in a cartoon model with the residues at the active site (highlighted as lines) and transparent surface (gray). (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)