Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property

Molecular Informatics

Volumn 36, Issue 12, 2017, Pages

  Ochi, Shoki ^a   Miyao, Tomoyuki ^a   Funatsu, Kimito ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

applicability domain; chemoinformatics; QSAR; QSPR; structure modification

Indexed keywords

COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS; SUPPORT VECTOR MACHINES;

APPLICABILITY DOMAIN; CHEMOINFORMATICS; DRUG DESIGN; PROPERTY; PROPERTY VALUE; QSAR; QSAR/QSPR; QSPR; QSPR MODEL; STRUCTURE MODIFICATION;

STRUCTURE (COMPOSITION);

ALPHA 2A ADRENERGIC RECEPTOR; ALPHA 2 ADRENERGIC RECEPTOR;

ARTICLE; CHEMICAL STRUCTURE; KERNEL METHOD; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; SCREENING; SOFTWARE; SOLUBILITY; SUPPORT VECTOR MACHINE; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR MODEL; PROTEIN DATABASE;

DATABASES, PROTEIN; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, ADRENERGIC, ALPHA-2; SOFTWARE;

EID: 85037706720     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201700076     Document Type: Article

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