Clustering files of chemical structures using the Székely-Rizzo generalization of Ward's method

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 2, 2009, Pages 187-195

  Varin, Thibault ^a   Bureau, Ronan ^a   Mueller, Christoph ^b   Willett, Peter ^b  

^a CENTRE D ETUDES ET DE RECHERCHE SUR LE MÉDICAMENT DE NORMANDIE   (France)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Clustering method; Distance coefficient; Energy clustering; Fingerprint; Fragment substructure; Joint between within distance; Minimum variance clustering method; Soergel coefficient; Sz kely Rizzo clustering method; Ward's clustering method

Indexed keywords

CLUSTERING METHOD; DISTANCE COEFFICIENT; ENERGY CLUSTERING; FINGERPRINT; FRAGMENT SUBSTRUCTURE; JOINT BETWEEN-WITHIN DISTANCE; MINIMUM VARIANCE CLUSTERING METHOD; SOERGEL COEFFICIENT; WARD'S CLUSTERING METHOD;

STRUCTURE (COMPOSITION);

TEMPERATURE MEASUREMENT;

ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; FINGER DERMATOGLYPHICS; MATHEMATICAL ANALYSIS; PRIORITY JOURNAL; SZEKELY RIZZO CLUSTERING METHOD;

ALGORITHMS; CLUSTER ANALYSIS; MOLECULAR STRUCTURE;

EID: 70349319569     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2009.06.006     Document Type: Article

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