Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 2, 1997, Pages 163-174

  Thorner, David A ^a   Willett, Peter ^a   Wright, P Matthew ^a   Taylor, Robin ^b,c  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b JEALOTT S HILL RESEARCH STATION   (United Kingdom)

^c CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

Author keywords

Clique detection algorithm; Database searching; Field graph; Molecular electrostatic potential; Similarity searching

Indexed keywords

DATABASE SYSTEMS; ELECTROSTATICS; GRAPHIC METHODS; SEARCH ENGINES; SIGNAL DETECTION;

3D STRUCTURE; CLIQUE DETECTIONS; CLIQUE-DETECTION ALGORITHM; DATABASE SEARCHING; DETECTION ALGORITHM; FIELD-GRAPH; MOLECULAR ELECTROSTATIC POTENTIALS; SIMILARITY SEARCHING; TARGET MOLECULE; THREE DIMENSIONAL CHEMICALS;

MOLECULES;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPUTER SYSTEM; ELECTRICITY; EVALUATION; FACTUAL DATABASE;

ALGORITHMS; COMPUTER SYSTEMS; DATABASES, FACTUAL; ELECTROSTATICS; EVALUATION STUDIES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 0031085189     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008034527445     Document Type: Article

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