Biological and Medicinal Chemistry

Repurposing Therapeutics for the Wuhan Coronavirus nCov-2019: Supercomputer-Based Docking to the Viral S Protein and Human ACE2 Interface



The novel Wuhan coronavirus (nCov-2019) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) nCov-2019 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which may be repurposed to disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally.

Version notes

Version 1.00


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Supplementary material

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