Application of Semi-Empirical Quantum Chemical Methods as Scoring Function in Docking
Currently, quantum chemical treatment of several thousands of atoms with subsequent geometry optimization can be done using only so-called linear scaling methods at the semi-empirical level,
for example, MOZYME.
•The main goal of the present study was a detailed evaluation
of the potential and limitations of
the MOZYME methodology for estimation of the target-ligand binding energies and its
comparison with available experimental