Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors
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DOI: 10.1021/acs.jcim.2c00255
Abstract: Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET… read more here.
Keywords: experimental free; simulations experimental; binding free; ensemble simulations ... See more keywords