GTM-Based QSAR Models and Their Applicability Domains

Molecular Informatics

Volumn 34, Issue 6-7, 2015, Pages 348-356

  Gaspar, H A ^a   Baskin, I I ^a,b,c   Marcou, G ^a   Horvath, D ^a   Varnek, A ^a,c  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c KAZAN FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

Activity landscape; Dimensionality reduction; Generative topographic mapping; GTM descriptors.; QSAR

Indexed keywords

CALCIUM ION; GADOLINIUM; LUTETIUM; METAL COMPLEX; THROMBIN; THROMBIN INHIBITOR; CALCIUM;

ALGORITHM; ARTICLE; GENERATIVE TOPOGRAPHIC MAPPING; INHIBITION CONSTANT; K NEAREST NEIGHBOR; LIGAND BINDING; MACHINE LEARNING; MATHEMATICAL MODEL; PREDICTION; PRIORITY JOURNAL; PROBABILITY; QUALITY CONTROL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLUBILITY; CHEMICAL DATABASE; CHEMICAL MODEL; CHEMISTRY; HUMAN;

CALCIUM; DATABASES, CHEMICAL; GADOLINIUM; HUMANS; LUTETIUM; MACHINE LEARNING; MODELS, CHEMICAL; THROMBIN;

EID: 84933512956     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201400153     Document Type: Article

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