Virtual screening strategies and applications

Virtual screening is a computational technique used in drug discovery to identify small molecules that are likely to bind to a drug target like a protein receptor or enzyme. There are two main strategies for virtual screening: ligand-based, which uses information about known active compounds to search for new ones, and structure-based, which uses 3D structural information about the target to dock and score potential ligands. Virtual screening can test large libraries of compounds quickly and at low cost as an alternative or addition to high-throughput screening. Molecular docking is a key tool that predicts ligand binding and studies the binding mode of ligands in a protein's binding site through sampling potential poses and scoring them.