Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening
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DOI: 10.1021/acs.jctc.4c00399
Abstract: Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select… read more here.
Keywords: virtual screening; energy; absolute free; free energy ... See more keywords