Docking is in demand for the rational computer aided structure based drug design. A review
of docking methods and programs is presented. Different types of docking programs are described.
They include docking of non-covalent small ligands, protein-protein docking, supercomputer
docking, quantum docking, the new generation of docking programs and the application of docking
for covalent inhibitors discovery. Taking into account the threat of COVID-19, we present here a
short review of docking applications to the discovery of inhibitors of SARS-CoV and SARS-CoV-2
target proteins, including our own result of the search for inhibitors of SARS-CoV-2 main protease
using docking and quantum chemical post-processing. The conclusion is made that docking is extremely
important in the fight against COVID-19 during the process of development of antivirus
drugs having a direct action on SARS-CoV-2 target proteins.
Keywords: Docking, Global optimization, Quantum docking, Inhibitors, CADD, SARS-CoV-2, COVID-19, Mpro.
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