Figure 3.

Schematic representation of the VS workflow. The selection and optimization of the target (receptor) is followed by the binding pocket detection and the preparation of the docking input files. Library selection requires optimization and preparation to filter undesired ligands. An ADMET filtering or similarity search can also be used to reduce the ligand space. Docking algorithms are then used to generate poses and scores. The use of a post-docking analysis, such as consensus docking, improves the VS method’s performance.