Author: Sulimov, Vladimir B; Kutov, Danil C; Taschilova, Anna S; Ilin, Ivan S; Tyrtyshnikov, Eugene E; Sulimov, Alexey V
Title: Docking paradigm: Drug Design. Cord-id: 7x1lhi6b Document date: 2020_12_6
ID: 7x1lhi6b
Snippet: 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 ap
Document: 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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