Computational Design and Discovery of “Minimally Structured” hERG Blockers
Journal of Medicinal Chemistry2012Vol. 55(8), pp. 4010–4014
Citations Over TimeTop 11% of 2012 papers
Andrea Cavalli, Rosa Buonfiglio, Cristina Ianni, Matteo Masetti, Luisa Ceccarini, Rachel E. Caves, Michael Woun Yein Chang, John S. Mitcheson, Marinella Roberti, Maurizio Recanatini
Abstract
Molecular knowledge of hERG blocking liability can offer the possibility of optimizing lead compounds in a way that eliminates potentially lethal side effects. In this study, we computationally designed, synthesized, and tested a small series of "minimally structured" molecules. Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability.
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