ClassyFire

ClassyFire ist ein proprietärer Webservice, der auf Basis einer chemischen Taxonomie (ChemOnt) Stoffe aufgrund ihrer Molekülgeometrie regelbasiert nach charakteristischen Struktureigenschaften automatisch klassifiziert. ClassyFire wurde von DrugBank, LIPID MAPS, HMDB, ChEBI und PubChem eingesetzt, um insgesamt über 77 Millionen Substanzen zu klassifizieren.[1]

Einzelnachweise

  1. ↑ Yannick Djoumbou Feunang, Roman Eisner, Craig Knox, Leonid Chepelev, Janna Hastings, Gareth Owen, Eoin Fahy, Christoph Steinbeck, Shankar Subramanian, Evan Bolton, Russell Greiner, David S. Wishart: ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. In: Journal of Cheminformatics. Band 8, Nr. 1, 4. November 2016, S. 61, doi:10.1186/s13321-016-0174-y, PMID 27867422, PMC 5096306 (freier Volltext).

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