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Large-scale integrated super-computing platform for next generation virtual drug discovery
2011
Current Opinion in Chemical Biology
Traditional drug discovery starts by experimentally screening chemical libraries to find hit compounds that bind to protein targets, modulating their activity. Subsequent rounds of iterative chemical derivitization and rescreening are conducted to enhance the potency, selectivity, and pharmacological properties of hit compounds. Although computational docking of ligands to targets has been used to augment the empirical discovery process, its historical effectiveness has been limited because of
doi:10.1016/j.cbpa.2011.06.005
pmid:21723773
pmcid:PMC7108376
fatcat:kel7f5qt2ncz3bwodglu3gk4ne