HIGHLIGHTS
- who: Shunzhou Wan and collaborators from the (UNIVERSITY) have published the article: Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors, in the Journal: (JOURNAL)
- what: The authors report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). Based on the experience, knowledge, and intuition the authors have accumulated, the authors propose the following criteria to predict the quality of the calculations: how well the binding_site is defined and structured; how well a compound fits into . . .
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