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Am. Chem. Soc.2015, 137, 2695-2703). The achieved accuracy fits within the requirements for computations to generate effective guidance for experimental work in drug lead optimization, and the needed wall time is short enough for practical application. Our verified protocol provides a practical solution for routine AFE calculations in real drug design projects. Copyright © 2020 American Chemical Society.Anethol trithione (ATT) has a wide range of physiological activities, but its use is limited due to its poor water solubility. To improve
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