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1
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84988267123
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Quantitative structure-activity relationships of environmental pollutants
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Hutzinger, O., ed., Springer-Verlag, Berlin
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Hermens, J.L.M. (1989) "Quantitative structure-activity relationships of environmental pollutants", In: Hutzinger, O., ed., Handbook of Environmental Chemistry Reactions and Processes (Springer-Verlag, Berlin), Vol. 2E, pp 111-162.
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Handbook of Environmental Chemistry Reactions and Processes
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Hermens, J.L.M.1
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2
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0035965476
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PLS-regression: A basic tool of chemometrics
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Wold, S., Sjöström, M. and Eriksson, L. (2001) "PLS-regression: a basic tool of chemometrics", Chemometr. Intell. Lab. Syst. 58, 109-130.
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Chemometr. Intell. Lab. Syst.
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Wold, S.1
Sjöström, M.2
Eriksson, L.3
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3
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0037981950
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Quantitative structure-activity relationships (QSAR)
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Dunn, W.J., III (1989) "Quantitative structure-activity relationships (QSAR)", Chemometr. Intell. Lab. Syst. 6, 181-190.
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Dunn III, W.J.1
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4
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0027232379
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Amino acids characterization by GRID and multivariate data analysis
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Cocchi, M. and Johansson, E. (1993) "Amino acids characterization by GRID and multivariate data analysis", Quant. Struct. Act. Rel. 12, 1-8.
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Cocchi, M.1
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5
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0030861280
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Quantitative structure-activity relationships in the 8-amino-6,7,8,9- tetrahydro-3H-benzeindole ring system. Analysis of serotonin 5-HT1A effects in vivo and in vitro via partial least squares regression
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Hansson, L.O., Ennis, M.D. and Stjernlöf, P. (1997) "Quantitative structure-activity relationships in the 8-amino-6,7,8,9- tetrahydro-3H-benzeindole ring system. Analysis of serotonin 5-HT1A effects in vivo and in vitro via partial least squares regression", Eur. J. Med. Chem. 32, 571-582.
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Hansson, L.O.1
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6
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0032474777
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New chemical dimensions relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids
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Sandberg, M., Eriksson, L., Jonsson, J., Sjöström, M. and Wold, S. (1998) "New chemical dimensions relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids", J. Med. Chem. 41, 2481-2491.
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J. Med. Chem.
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Sandberg, M.1
Eriksson, L.2
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Sjöström, M.4
Wold, S.5
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7
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0031888694
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Quantitative structure-function and structure-stability relationships of purposely modified proteins
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Damborsky, J. (1998) "Quantitative structure-function and structure-stability relationships of purposely modified proteins", Protein Eng. 11, 21-30.
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Protein Eng.
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Damborsky, J.1
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8
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0034103807
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Multivariate data analysis using D-optimal designs, partial least squares, and response surface modeling: A directional approach for the analysis of farnesyltransferase inhibitors
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Giraud, E., Luttmann, C., Lavelle, F., Riou, J.F., Mailliet, P. and Laoui, A. (2000) "Multivariate data analysis using D-optimal designs, partial least squares, and response surface modeling: a directional approach for the analysis of farnesyltransferase inhibitors", J. Med. Chem. 43, 1807-1816.
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J. Med. Chem.
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Giraud, E.1
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Mailliet, P.5
Laoui, A.6
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9
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4143060213
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Onion design and its application in a pharmaceutical QSAR problem
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Eriksson, L., Arnhold, T., Beck, B., Fox, T., Johansson, E. and Kriegl, J. (2004) "Onion design and its application in a pharmaceutical QSAR problem", J. Chemometr., 18, 188-202.
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J. Chemometr.
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Eriksson, L.1
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Beck, B.3
Fox, T.4
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Kriegl, J.6
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10
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0026596622
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Multivariate structure-activity relationships analysis of fungicidal and herbicidal thiolcarbamates using partial least squares method
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Miyashita, Y., Ohsako, H., Takayama, C. and Sasaki, S. (1992) "Multivariate structure-activity relationships analysis of fungicidal and herbicidal thiolcarbamates using partial least squares method", Quant. Struct. -Act. Rel. 11, 17-22.
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Quant. Struct. -Act. Rel.
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Miyashita, Y.1
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Takayama, C.3
Sasaki, S.4
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11
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0026748234
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Multivariate characterization and modeling of polychlorinated dibenzo-p-dioxins and dibenzofurans
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Tysklind, M., Lundgren, K., Rappe, C., Eriksson, L., Jonsson, J., Sjöström, M. and Ahlborg, U.G. (1992) "Multivariate characterization and modeling of polychlorinated dibenzo-p-dioxins and dibenzofurans", Environ. Sci. Technol. 26, 1023-1030.
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Environ. Sci. Technol.
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Tysklind, M.1
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Eriksson, L.4
Jonsson, J.5
Sjöström, M.6
Ahlborg, U.G.7
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12
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0030011560
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QSAR modeling of the toxicity of some technical non-ionic surfactants towards fairy shrimps
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Lindgren, Å., Sjöström, M. and Wold, S. (1996) "QSAR modeling of the toxicity of some technical non-ionic surfactants towards fairy shrimps", Quant. Struct. Act. Rel. 15, 208-218.
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(1996)
Quant. Struct. Act. Rel.
, vol.15
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Lindgren, Å.1
Sjöström, M.2
Wold, S.3
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13
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0001299731
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Multivariate QSAR modeling of the rate of reductive dehalogenation of haloalkanes
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Eriksson, L., Verboom, H. and Peijnenburg, W. (1996) "Multivariate QSAR modeling of the rate of reductive dehalogenation of haloalkanes", J. Chemometr. 10, 483-492.
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J. Chemometr.
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Eriksson, L.1
Verboom, H.2
Peijnenburg, W.3
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14
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0030347866
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Modeling of the biological activity for a set of ceramic fibre materials: A QSAR study
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Lindgren, F., Sjöström, M., Berglind, R. and Nyberg, B. (1996) "Modeling of the biological activity for a set of ceramic fibre materials: a QSAR study", SAR QSAR Environ. Res. 5, 229-230.
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SAR QSAR Environ. Res.
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Lindgren, F.1
Sjöström, M.2
Berglind, R.3
Nyberg, B.4
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15
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0034060036
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Multivariate modeling of polychlorinated biphenyl-induced Cyp1A activity in hepatocytes from three different species: Ranking scales and species differences
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Andersson, P.L., van der Burght, A.S.A.M., van den Berg, M. and Tysklind, M. (2000) "Multivariate modeling of polychlorinated biphenyl-induced Cyp1A activity in hepatocytes from three different species: ranking scales and species differences", Environ. Toxicol. Chem. 19, 1454-1463.
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Environ. Toxicol. Chem.
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Andersson, P.L.1
Van Der Burght, A.S.A.M.2
Van Den Berg, M.3
Tysklind, M.4
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16
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0043132440
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Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs
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Eriksson, L., Jaworska, J., Worth, A.P., Cronin, M.T.D., McDowell, R.M. and Gramatica, P. (2003) "Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs", Environ. Health Perspect. 111, 1361-1375.
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Environ. Health Perspect.
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Eriksson, L.1
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Worth, A.P.3
Cronin, M.T.D.4
McDowell, R.M.5
Gramatica, P.6
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17
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0024787704
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Non-linear PLS modeling
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Wold, S., Kettaneh-Wold, N. and Skagerberg, B. (1989) "Non-linear PLS modeling", Chemometr. Intell. Lab. Syst. 7, 53-65.
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(1989)
Chemometr. Intell. Lab. Syst.
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Wold, S.1
Kettaneh-Wold, N.2
Skagerberg, B.3
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18
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0026578543
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Non-linear partial least squares modeling. II. Spline inner relation
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Wold, S. (1992) "Non-linear partial least squares modeling. II. Spline inner relation", Chemometr. Intell. Lab. Syst. 14, 71-84.
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(1992)
Chemometr. Intell. Lab. Syst.
, vol.14
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Wold, S.1
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19
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0026853320
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Non-linear PLS Modeling using neural networks
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Qin, S.J. and McAvoy, T.J. (1992) "Non-linear PLS Modeling using neural networks", Comput. Chem. Eng. 16, 379-391.
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Comput. Chem. Eng.
, vol.16
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Qin, S.J.1
McAvoy, T.J.2
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20
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0030094196
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Quantitative structure-activity relationships of the synthetic substrates for elastase enzyme using non-linear partial least squares regression
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Kimura, T., Miyashita, Y., Funatsu, K. and Sasaki, S. (1996) "Quantitative structure-activity relationships of the synthetic substrates for elastase enzyme using non-linear partial least squares regression", J. Chem. Inf. Comput. Sci. 36, 185-189.
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(1996)
J. Chem. Inf. Comput. Sci.
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Kimura, T.1
Miyashita, Y.2
Funatsu, K.3
Sasaki, S.4
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21
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0000050514
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INLR, implicit non-linear latent variable regression
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Berglund, A. and Wold, S. (1997) "INLR, implicit non-linear latent variable regression", J. Chemometr. 11, 141-156.
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(1997)
J. Chemometr.
, vol.11
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Berglund, A.1
Wold, S.2
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22
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0033767632
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GIFI-PLS: Modeling of non-linearities and discontinuities in QSAR
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Eriksson, L., Johansson, E., Lindgren, F. and Wold, S. (2000) "GIFI-PLS: modeling of non-linearities and discontinuities in QSAR", Quant. Struct.-Act. Rel. 19, 345-355.
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(2000)
Quant. Struct.-Act. Rel.
, vol.19
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Eriksson, L.1
Johansson, E.2
Lindgren, F.3
Wold, S.4
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23
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0031213901
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Classification of environmentally occurring chemicals using structural fragments and PLS discriminant analysis
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Nouwen, J., Lindgren, F., Hansen, B., Karcher, W., Verhaar, H.J.M. and Hermens, J.L.M. (1997) "Classification of environmentally occurring chemicals using structural fragments and PLS discriminant analysis", Environ. Sci. Technol. 31, 2313-2318.
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Environ. Sci. Technol.
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Nouwen, J.1
Lindgren, F.2
Hansen, B.3
Karcher, W.4
Verhaar, H.J.M.5
Hermens, J.L.M.6
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24
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0036820793
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Megavariate analysis of hierarchical QSAR data
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Eriksson, L., Johansson, E., Lindgren, F., Sjöström, M. and Wold, S. (2002) "Megavariate analysis of hierarchical QSAR data", J. Comput.-Aided Mol. Des. 16, 711-726.
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(2002)
J. Comput.-Aided Mol. Des.
, vol.16
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Eriksson, L.1
Johansson, E.2
Lindgren, F.3
Sjöström, M.4
Wold, S.5
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25
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85195074795
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Multi and Megavariate data analysis of hierarchical biological data
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Ford, M., Livingstone, D., Dearden, J. and Van de Waterbeemd, H., eds, Blackwell Publishing
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Eriksson, L. and Earll, M. (2002) "Multi and Megavariate data analysis of hierarchical biological data", In: Ford, M., Livingstone, D., Dearden, J. and Van de Waterbeemd, H., eds, Euro QSAR 2002 Designing Drugs and Crop Protectants: Processes, Problems and Solutions (Blackwell Publishing), pp 276-280.
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(2002)
Euro QSAR 2002 Designing Drugs and Crop Protectants: Processes, Problems and Solutions
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Eriksson, L.1
Earll, M.2
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26
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4444277106
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Time-resolved QSAR: An approach to PLS modeling of three-way biological Data
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in press
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Eriksson, L., Gottfries, J., Johansson, E. and Wold, S. (2004) "Time-resolved QSAR: an approach to PLS modeling of three-way biological Data", Chemometr. Intell. Lab. Sys., in press.
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(2004)
Chemometr. Intell. Lab. Sys.
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Eriksson, L.1
Gottfries, J.2
Johansson, E.3
Wold, S.4
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27
-
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0346101759
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Modification of activity and specificity of haloalkane dehalogenase from Sphingomonas paucimobilis UT 26 by engineering of its entrance tunnel
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Chaloupkova, R., Sykorova, J., Prokop, Z., Jesenka, A., Monincova, M., Pavlova, M., Tusda, M., Nagata, Y. and Damborsky, J. (2003) "Modification of activity and specificity of haloalkane dehalogenase from Sphingomonas paucimobilis UT 26 by engineering of its entrance tunnel", J. Biol. Chem. 278, 52622-52628.
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J. Biol. Chem.
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Chaloupkova, R.1
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Prokop, Z.3
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Monincova, M.5
Pavlova, M.6
Tusda, M.7
Nagata, Y.8
Damborsky, J.9
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28
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0024046665
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Cluster analysis of amino acid indices for prediction of protein structure and function
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Nakai, K., Kidera, A. and Kaneshi, M. (1988) "Cluster analysis of amino acid indices for prediction of protein structure and function", Protein Eng. 2, 93-100.
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Protein Eng.
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Nakai, K.1
Kidera, A.2
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0033040633
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Biomonitoring complex microbial communities using random amplified polymorphic DNA and PCA
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Wikström, P.B., Andersson, A.C. and Forsman, M. (1999) "Biomonitoring complex microbial communities using random amplified polymorphic DNA and PCA", FEMS - Microbiol. Ecol. 28, 131-139.
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FEMS - Microbiol. Ecol.
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Wikström, P.B.1
Andersson, A.C.2
Forsman, M.3
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32
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84951601886
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Cross-validatory estimation of the number of components in factor and principal components models
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Wold, S. (1978) "Cross-validatory estimation of the number of components in factor and principal components models", Technometrics 20, 397-405.
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(1978)
Technometrics
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Wold, S.1
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33
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0001369487
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Hierarchical multiblock PLS and PC models for easier model interpretation and as an alternative to variable selection
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Wold, S., Kettaneh, N. and Tjessem, K. (1996) "Hierarchical multiblock PLS and PC models for easier model interpretation and as an alternative to variable selection", J. Chemometr. 10, 463-482.
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J. Chemometr.
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Wold, S.1
Kettaneh, N.2
Tjessem, K.3
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34
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0035016231
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Hierarchical principal component analysis (PCA) and projection to latent structure (PLS) technique on spectroscopic data as a data pretreatment for calibration
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Janné, K., Pettersen, J., Lindberg, N.O. and Lundstedt, T. (2001) "Hierarchical principal component analysis (PCA) and projection to latent structure (PLS) technique on spectroscopic data as a data pretreatment for calibration", J. Chemometr. 15, 203-213.
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J. Chemometr.
, vol.15
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Janné, K.1
Pettersen, J.2
Lindberg, N.O.3
Lundstedt, T.4
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35
-
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0006783250
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PLS Modeling with latent variables in two or more dimensions
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September, 1987
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Wold, S., Hellberg, S., Lundstedt, T., Sjöström, M. and Wold, H. (1987) PLS Modeling with latent variables in two or more dimensions. (Proceedings Frankfurt PLS-meeting, September, 1987) pp 1-21.
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(1987)
Proceedings Frankfurt PLS-meeting
, pp. 1-21
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Wold, S.1
Hellberg, S.2
Lundstedt, T.3
Sjöström, M.4
Wold, H.5
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36
-
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28444440694
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Regression of a data matrix on descriptors of both its rows and of its columns via latent variables: L-PLSR
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in press
-
Martens, H., Anderssen, E., Flatberg, A., Gidskehaug, L.H., Höy, M., Westad, F., Thybo, A. and Martens, M. (2004) "Regression of a data matrix on descriptors of both its rows and of its columns via latent variables: L-PLSR", Comput. Stat. Data Anal., in press.
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Comput. Stat. Data Anal.
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Martens, H.1
Anderssen, E.2
Flatberg, A.3
Gidskehaug, L.H.4
Höy, M.5
Westad, F.6
Thybo, A.7
Martens, M.8
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37
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85195034572
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Manuscript in preparation
-
Trygg, J., Eriksson, L., Johansson, E. and Wold, S. (2004) "PLS approaches to the bi-focal three-matrix (X-Y-Z) problem in chemometrics", Manuscript in preparation.
-
(2004)
PLS Approaches to the Bi-focal Three-matrix (X-Y-Z) Problem in Chemometrics
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Trygg, J.1
Eriksson, L.2
Johansson, E.3
Wold, S.4
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38
-
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0036083139
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Orthogonal projections to latent structures
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Trygg, J. and Wold, S. (2002) "Orthogonal projections to latent structures", J. Chemometr. 16, 119-128.
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(2002)
J. Chemometr.
, vol.16
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Trygg, J.1
Wold, S.2
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