Figure 1.

Workflow for computer-aided drug discovery where the lead compounds are identified using VS. It shows that the various configurations of the ligands within binding sites are generated using sampling, which is scored using a scoring function to identify the most stable binding mode/pose. The docking energies of the most stable configurations of all the ligands are used in ranking them to identify a list of lead compounds which are taken for further experimental validation. As the sampling and scoring need to be performed for all the ligands in the chemical library, these steps are shown within a loop.