Applications of docking and molecular dynamics in drug design

摘要

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).