What is Molecular Docking? Essentially, the goal of molecular docking is to predict the ligand-receptor complex structure using computational approaches. Docking can be accomplished in two steps:  first, by sampling ligand conformations in the protein's active site  then ranking these conformations using a scoring function.  Ideally, sampling methods should be capable of reproducing the experimental binding mode, and the scoring function should place it first among all generated conformations. From these two approaches, we provide a quick introduction of basic docking theory. Why Molecular Docking? The molecular docking approach can be used to mimic the interaction between a small molecule and a protein at the atomic level, allowing us to define the behavior of small molecules in the binding site of target proteins and elucidate essential biological processes. How Molecular Docking Works? What is Sampling Algorithm in Molecular Docking? With six degrees of tran...