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Docking is demanded in the rational computer aided structural 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 the 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 discovery of inhibitors of SARS-CoV and SARS-CoV-2 target proteins including our own original 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 demanded in the fighting against COVID-19 at the process of development of antivirus drugs of the direct action on SARS-CoV-2 target proteins.
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10.2174/1568026620666201207095626
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Current_topics_in_medicinal_chemistry
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Docking paradigm: Drug Design.
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