GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experimental drug screening is expensive and time consuming, and it is desirable to carry out large scale docking calculations i...

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Bibliographic Details
Published in:ArXiv
Main Authors: LeGrand, Scott, Scheinberg, Aaron, Tillack, Andreas F., Thavappiragasam, Mathialakan, Vermaas, Josh V., Agarwal, Rupesh, Larkin, Jeff, Poole, Duncan, Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Hernandez, Oscar, Smith, Jeremy C., Sedova, Ada
Format: Artigo
Language:Inglês
Published: Cornell University 2020
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Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC7359529/
https://ncbi.nlm.nih.gov/pubmed/32676519
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