CADASTER QSPR Models for predictions of melting and boiling points of perfluorinated chemicals

Molecular Informatics

Volumn 30, Issue 2-3, 2011, Pages 189-204

  Bhhatarai, Barun ^a   Teetz, Wolfram ^e   Liu, Tao ^b   Öberg, Tomas ^b   Jeliazkova, Nina ^c   Kochev, Nikolay ^d   Pukalov, Ognyan ^d   Tetko, Igor V ^e   Kovarich, Simona ^a   Papa, Ester ^a   Gramatica, Paola ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

^b LINNAEUS UNIVERSITY   (Sweden)

^c IDEACONSULT LTD   (Bulgaria)

^d UNIVERSITY OF PLOVDIV   (Bulgaria)

^e INSTITUTE OF EPIDEMIOLOGY   (Germany)

Author keywords

Multiple linear regression (MLR); Neural network (NN); Partial least squares regression (PLSR); Perfluorinated chemicals (PFCs); Quantitative structure property relationship (QSPR)

Indexed keywords

BOILING POINT; CONFORMAL MAPPING; DATABASE SYSTEMS; FORECASTING; LEAST SQUARES APPROXIMATIONS; SELF ORGANIZING MAPS;

MULTIPLE LINEAR REGRESSION; MULTIPLE LINEAR REGRESSIONS; NEURAL NETWORK; NEURAL-NETWORKS; PARTIAL LEAST SQUARE REGRESSION; PERFLUORINATED CHEMICAL; PERFLUORINATED CHEMICALS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS;

MULTIPLE LINEAR REGRESSION;

PERFLUORO COMPOUND;

CONFERENCE PAPER; DATA BASE; MELTING POINT; PHYSICOCHEMICAL MODEL; PREDICTION; PRIORITY JOURNAL; QUALITY CONTROL; QUANTITATIVE STRUCTURE PROPERTY RELATION; VALIDATION PROCESS;

EID: 79958851563     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000133     Document Type: Conference Paper

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