An evaluation of experimental design in QSAR modelling utilizing the k-medoid clustering

Journal of Chemometrics

Volumn 26, Issue 10, 2012, Pages 509-517

  Brandmaier, Stefan ^a,b   Tetko, Igor V ^b,c   Öberg, Tomas ^a  

^a LINNAEUS UNIVERSITY   (Sweden)

^b INSTITUTE OF EPIDEMIOLOGY   (Germany)

^c EADMET GmbH   (Germany)

Author keywords

Design of experiments; Drug design; REACH; Representative selection

Indexed keywords

COMPUTATIONAL CHEMISTRY; STATISTICS;

CHEMOINFORMATICS; DRUG DESIGN; K MEDOID CLUSTERING; K-MEDOID; K-MEDOID ALGORITHMS; PERFORMANCE; QSAR MODELING; REACH; REPRESENTATIVE SELECTION; TRAINING SETS;

DESIGN OF EXPERIMENTS;

EID: 84867336985     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.2459     Document Type: Article

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