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High-Throughput Docking Using Quantum Mechanical Scoring
(Frontiers Media, 2020-04)
Today high-throughput docking is one of the most commonly used computational tools in drug lead discovery. While there has been an impressive methodological improvement in docking accuracy, docking scoring still remains ...
Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking (version 1)
(Cambridge University Press. ChemRxiv, 2021-06-25)
Screening already approved drugs for activity against a novel pathogen can be an important part of global rapid-response strategies in pandemics. Such high-throughput repurposing screens have already identified several ...
Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking
(Springer, 2021-11)
Screening already approved drugs for activity against a novel pathogen can be an important part of global rapid-response strategies in pandemics. Such high-throughput repurposing screens have already identifed several ...
Molecular docking and drug discovery in β-adrenergic receptors
(Bentham Science Publishers B.V., 2017)
Homology and Pharmacophore Modeling, High Throughput Virtual Screening and Molecular Docking Studies to Iden!fy Poten!al Inhibitors of the Two-pore-Domain Potassium Channel K2P9.1 (TASK-3)
(2017)
Two-pore domain potassium channels (K2P) give rise to leak potassium currents, which control the excitability of the
cells. The human genome contains 15 KCNK genes coding for proteins able to form K2P channels subdivided ...