Applications of docking and molecular dynamics in drug design.

Aims & Scope: Lead compounds show activities by inhibiting or stimulating the functions of biologically relevant molecules (proteins, nucleic acids, carbohydrates and lipids). Researchers are aiming to improve certain features of the indentified lead compounds. Those to become drug candidates should bind specifically to the targets whereas not affect any other important "off-target" molecules that may even be structurally similar (i.e., no side effects). Docking and molecular dynamics have established their roles during the drug discovery and optimization processes, helping us to rank the various lead compounds, predict the binding sites and affinities as well as elucidate the binding mechanisms. With these two computational tools, obviously less time and lower cost are needed in order to “find” a potent drug candidate. This special issue is to commemorate the introduction and application of docking and molecular dynamics methods in drug design. All aspects are welcome, including the related theoretical developments.