Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors

Journal of Chemometrics

Volumn 30, Issue 3, 2016, Pages 99-108

  Borysov, Petro ^a,b   Hannig, Jan ^b   Marron, J S ^b   Muratov, Eugene ^c,d   Fourches, Denis ^c   Tropsha, Alexander ^c  

^a SAS INSTITUTE INC   (United States)

^b The University of North Carolina at Chapel Hill   (United States)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

^d A V BOGATSKY PHYSICO CHEMICAL INSTITUTE   (Ukraine)

Author keywords

Extreme descriptors; Low variance descriptors; Mislabeling; Prediction; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; DATA HANDLING;

ACTIVITY PREDICTIONS; BINARY CLASSIFICATION; DATA PREPROCESSING; DESCRIPTORS; EXTREME DESCRIPTOR; LOW-VARIANCE DESCRIPTOR; MISLABELING; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING;

FORECASTING;

EID: 84975748264     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.2776     Document Type: Article

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