Ligand preparation ensures that ligands are correctly optimized for computational studies

Receptor preparation ensures the protein structure is suitable for ligand binding studies

Docking predicts how small molecules interact with a target receptor, typically a protein

Re-scoring refines the predicted interactions between a ligand and its target receptor

Compounds can be clustered based on fingerprint similarity, which is a computational method to group molecules with similar structural features

Molecular dynamics (MD) is a simulation technique used to study the physical movements of atoms and molecules over time

Virtual screening, involving docking, re-scoring, and hydrogen bond interaction filtering, is a powerful approach in drug discovery