Molecular Docking

Molecular docking is a beautiful scaffold to know drug biomolecular interactions for the rational drug design and discovery, also as within the mechanistic study by placing a molecule (ligand) into the preferred binding site of the target specific region of the DNA/protein (receptor) mainly during a non-covalent fashion to make a stable complex of potential efficacy and more specificity. The information obtained from the docking technique are often wont to suggest the separation energy, free energy and stability of complexes. At present, docking technique is employed to predict the tentative binding parameters of ligand-receptor complex beforehand. Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a quick 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. The differences in and performance of obtainable docking software also are discussed. Flexible receptor molecular docking accesses, usually those including backbone flexibility in receptors, are a challenge for applicable docking methods. A recently advanced Local Move Monte Carlo (LMMC) based access is introduced as a possible result to flexible receptor docking dispute. Three application samples of molecular docking approaches for drug discovery are provided.