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. 2023 Sep 28;14(10):1434–1440. doi: 10.1021/acsmedchemlett.3c00335

Figure 2.

Figure 2

An example of a highly potent Jorgensen compound (A) and conversion of this compound to the 2-pyridone (B), which by relative binding free energy calculations (FEP+) performed significantly better than the alternate 4-pyridone (C).