QSAR modeling is not "Push a button and find a correlation": A case study of toxicity of (Benzo-)triazoles on Algae

Molecular Informatics

Volumn 31, Issue 11-12, 2012, Pages 817-835

  Gramatica, Paola ^a   Cassani, Stefano ^a   Roy, Partha Pratim ^a,c   Kovarich, Simona ^a   Yap, Chun Wei ^b   Papa, Ester ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^c GURU GHASIDAS UNIVERSITY   (India)

Author keywords

Chemical structure pitfalls; Molecular descriptors; QSAR tutorial; REACH; SMILES; Triazole algae toxicity; Validation

Indexed keywords

ALGAE; APPLICATION PROGRAMS; COMPUTATIONAL CHEMISTRY; INDICATORS (CHEMICAL); MOLECULAR GRAPHICS; STRUCTURE (COMPOSITION);

CASE-STUDIES; CHEMICAL STRUCTURE PITFALL; MOLECULAR DESCRIPTORS; QSAR MODEL; QSAR MODELING; QSAR TUTORIAL; REACH; SMILES; TRIAZOLE ALGA TOXICITY; VALIDATION;

TOXICITY;

BENZOTRIAZOLE DERIVATIVE; TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; DATA BASE; PRIORITY JOURNAL; PSEUDOKIRCHNERIELLA SUBCAPITATA; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL MODEL; VALIDATION PROCESS;

EID: 84872775982     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201200075     Document Type: Article

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