High-throughput docking (HTD) is a computational technique used in drug discovery to rapidly screen vast libraries of small molecules (ligands) to identify those that are most likely to bind to a target protein with high affinity. This process is crucial for identifying potential drug candidates in the early stages of drug development. HTD leverages the principles of molecular docking, which predicts the preferred orientation of a ligand to a protein (receptor) to form a stable complex, thereby estimating the binding affinity between the two molecules. HTD is primarily used in structure-based drug design to enrich a sub-library with potential ligands from a larger chemical library. This enriched sub-library is then prioritized for further experimental evaluation. The main goal is to efficiently and effectively identify molecules that are likely to interact with the target protein, thereby reducing the time and cost associated with experimental high-throughput screening (HTS) .