Atomistic modeling towards predictive cardiotoxicity
K. R. DeMarco, J. R. D. Dawson, P.-C. Yang, S. Bekker, V. A. Ngo, S. Y. Noskov, V. Yarov-Yarovoy, C. E. Clancy, I. Vorobyov
This paper develops a computational framework to distinguish safe and unsafe hERG blockers by modeling atomic interactions and simulating drug-channel dynamics.
bioRxiv · May 11, 2019 · PreprintBiophysics