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A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
2018
ACS Omega
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 interactions as well as to provide a measure for ligand affinity or differentiate between active and inactive ligands. Various studies have revealed that most docking software packages reliably predict the binding mode, although scoring remains a
doi:10.1021/acsomega.7b01194
pmid:31458770
pmcid:PMC6641919
fatcat:kchkibqqbjaurorpje4u72ubni