General structure-free energy relationships of hERG blocker binding under native cellular conditions
H. Wan, K. Spiru, S. Williams, R. A. Pearlstein
The paper analyzes hERG blocker binding using solvation field principles, showing correlations between solvation costs and blocker potency and safety.
bioRxiv · Oct 7, 2021 · PreprintPharmacology & Toxicology