Free energy perturbation (FEP)-guided scaffold hopping
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DOI: 10.1016/j.apsb.2021.09.027
Abstract: Abstract Scaffold hopping refers to computer-aided screening for active compounds with different structures against the same receptor to enrich privileged scaffolds, which is a topic of high interest in organic and medicinal chemistry. However, most… read more here.
Keywords: fep; perturbation fep; scaffold hopping; fep guided ... See more keywords