Molecular docking: theoretical background, practical applications and perspectives
Fedor N. Novikov, Ghermes G. Chilov · Mendeleev Communications · 2009
Molecular docking is one of the key computational chemistry techniques that are routinely applied to drug discovery. The holy grail of molecular docking is to replace experimental studies of protein-ligand complexes by modeling their structures and binding affinities in silico. However, current practical achievements of docking suggest that approaching experimental accuracy with computations is a big challenge for theoretical chemistry.