Using local models to improve (Q)SAR predictivity

Molecular Informatics

Volumn 30, Issue 2-3, 2011, Pages 205-218

  Buchwald, Fabian ^a   Girschick, Tobias ^a   Seeland, Madeleine ^a   Kramer, Stefan ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Cheminformatics; Local models; Machine learning; Structural clustering; Structure activity relationships

Indexed keywords

CLUSTERING ALGORITHMS; LEARNING SYSTEMS;

CHEMINFORMATICS; CLASSICAL APPROACH; CLUSTERING PROCEDURE; CLUSTERINGS; LOCAL MODEL; MACHINE-LEARNING; PREDICTIVITY; STRUCTURAL CLUSTERING; STRUCTURE DATA; STRUCTURE-ACTIVITY RELATIONSHIPS;

SCAFFOLDS;

ALGORITHM; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; CONFERENCE PAPER; MATHEMATICAL MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 79958809174     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000154     Document Type: Conference Paper

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