Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures

Journal of Molecular Graphics and Modelling

Volumn 21, Issue 5, 2003, Pages 421-433

  Raymond, John W ^a   Blankley, C John ^a   Willett, Peter ^b  

^a PFIZER INC   (United States)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Bit string; Chemical graph; Chemical series; Clustering method; Fingerprint; Maximum common subgraph; Molecular similarity; Similarity

Indexed keywords

GENES; STRUCTURE (COMPOSITION);

CHEMICAL CLUSTERING METHODS; SIMILARITY MEASURES;

MOLECULAR GRAPHICS;

ALFENTANIL; AMLODIPINE; ANGIOTENSIN ANTAGONIST; ANTIFUNGAL AGENT; AZTREONAM; BENAZEPRIL; BENZNIDAZOLE; BETA LACTAM; CANDESARTAN; CANDOXATRIL; CAPTOPRIL; CHLORTETRACYCLINE; CILAZAPRIL; DIHYDROPYRIDINE; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; DOXYCYCLINE; ENALAPRIL; FELODIPINE; FOSINOPRIL; IRBESARTAN; LACIDIPINE; LOSARTAN; METACYCLINE; NICARDIPINE; NORACYMETHADOL; OPIATE; TETRACYCLINE; TINIDAZOLE; UNINDEXED DRUG; VALSARTAN;

ALGORITHM; ANALYTIC METHOD; ARTICLE; CAST METHOD; CHEMICAL PARAMETERS; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; INTERMETHOD COMPARISON; JARVIS PATRICK METHOD; METHODOLOGY; PRIORITY JOURNAL; RAYMOND WILLETT METHOD; STRUCTURAL HOMOLOGY; WARD METHOD; YIN CHEN METHOD;

ALGORITHMS; CLUSTER ANALYSIS; MOLECULAR STRUCTURE; SOFTWARE;

EID: 0037348826     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(02)00188-2     Document Type: Article

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