A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
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DOI: 10.1021/acsomega.7b01194
Abstract: The prediction of protein–ligand interactions and their corresponding binding free energy is a challenging task in structure-based drug design and related applications. Docking and scoring is broadly used to propose the binding mode and underlying… read more here.
Keywords: molecular pairs; scoring functions; diverse benchmark; matched molecular ... See more keywords