AFSE: towards improving model generalization of deep graph learning of ligand bioactivities targeting GPCR proteins.
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DOI: 10.1093/bib/bbac077
Abstract: Ligand molecules naturally constitute a graph structure. Recently, many excellent deep graph learning (DGL) methods have been proposed and used to model ligand bioactivities, which is critical for the virtual screening of drug hits from… read more here.
Keywords: graph learning; generalization; ligand; model ... See more keywords