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]

Abstract

Abstract is missing.