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Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations

Mahdi Mousaei, Meruyert Kudaibergenova, Alexander D. MacKerell Jr., Sergei Yu Noskov. Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations. Journal of Chemical Information and Computer Sciences, 60(12):6489-6501, 2020. [doi]

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