MetaboKG supplies a transformation workflow, semantic model based on PROV-O/SIO and domain ontologies, and Universal Annotation Identifier to enable graph-based integration and SPARQL queries over 680 GNPS molecular networking results.
eLife11, e70780 (May 2022)
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Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.
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MetaboKG: An Analysis-centric Knowledge Graph Framework for Untargeted Metabolomics
MetaboKG supplies a transformation workflow, semantic model based on PROV-O/SIO and domain ontologies, and Universal Annotation Identifier to enable graph-based integration and SPARQL queries over 680 GNPS molecular networking results.