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Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations
Mousaei, Mahdi, Kudaibergenova, Meruyert, MacKerell, Alexander D., Noskov, SergeiJournal:
Journal of Chemical Information and Modeling
DOI:
10.1021/acs.jcim.0c01065
Date:
November, 2020
File:
PDF, 8.89 MB
2020