Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure

Extended reduced graphs provide summary representations of chemical structures using pharmacophore-type node descriptions to encode the relevant molecular properties. Commonly used similarity measures using reduced graphs convert these graphs into 2D vectors like fingerprints, before chemical compar...

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Veröffentlicht in:	Journal of chemical information and modeling 2019-04, Vol.59 (4), p.1410-1421
Hauptverfasser:	Garcia-Hernandez, Carlos, Fernández, Alberto, Serratosa, Francesc
Format:	Artikel
Sprache:	eng
Schlagworte:	Biochemistry Biological activity Graphical representations Graphs Identification methods Ligands Mathematical analysis Organic chemistry Pharmacology Screening Similarity
Online-Zugang:	Volltext
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