Molecular docking in biology

Molecular docking has become an increasingly important tool for molecular biology. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. The relevant basic theories, including sampling algorithms and scoring functions, are summarized. Flexible receptor molecular docking approaches are a challenge for available docking methods. Docking used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the receptor, which is invaluable in lead optimization.

Keywords:

AutoDock , Algorithms , Scoring Functions , Receptor Preparation , Ligand preparation , Protein-ligand docking