New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling

Journal of Chemical Information and Modeling

Volumn 55, Issue 3, 2015, Pages 510-528

  Yang, Chihae ^a,b,d   Tarkhov, Aleksey ^a   Marusczyk, Jorg ^a   Bienfait, Bruno ^a   Gasteiger, Johann ^a   Kleinoeder, Thomas ^a   Magdziarz, Tomasz ^a   Sacher, Oliver ^a   Schwab, Christof H ^a   Schwoebel, Johannes ^a   Terfloth, Lothar ^a   Arvidson, Kirk ^d   Richard, Ann ^e   Worth, Andrew ^f   Rathman, James ^b,c  

^a Molecular Networks GmbH   (Germany)

^b Altamira   (United States)

^c Ohio State University   (United States)

^d CENTER FOR DRUG EVALUATION AND RESEARCH   (United States)

^e U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

^f JOINT RESEARCH CENTRE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPLICATION PROGRAMS; ESSENTIAL OILS; HYPERTEXT SYSTEMS; KNOWLEDGE MANAGEMENT; MODELING LANGUAGES; MOLECULES; QUERY LANGUAGES; SPECIFICATIONS; XML;

ELECTRONIC SYSTEMS; KNOWLEDGE SYSTEM; QUERY SPECIFICATION; REFERENCE IMPLEMENTATION; REPRESENTATION METHOD; SOFTWARE APPLICATIONS; STRUCTURAL KNOWLEDGE; TARGET STRUCTURE;

DATA MINING;

PHOSPHORIC ACID;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; COMPUTER LANGUAGE; COMPUTER PROGRAM; DATA MINING; FACTUAL DATABASE; PROCEDURES; STRUCTURE ACTIVITY RELATION; TOXICOLOGY;

CHEMISTRY; DATA MINING; DATABASES, FACTUAL; MOLECULAR STRUCTURE; PHOSPHORIC ACIDS; PROGRAMMING LANGUAGES; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP; TOXICOLOGY; USER-COMPUTER INTERFACE;

EID: 84925436995     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500667v     Document Type: Article

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