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

Specialized process tailored for identifying covalent binders that can form stable, irreversible interactions with a receptor

Specialized docking method used to predict the binding mode of covalent inhibitors, which form permanent bonds with their target proteins

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

DCovDock is a pipeline performs regular docking and calculates the distance between ligand 14C atom and receptor C-alpha of a residue