-
1
-
-
65649132723
-
A wavelength selection method based on randomization test for near-infrared spectral analysis
-
Xu, H.; Liu, Z.; Cai, W.; Shao, X. A wavelength selection method based on randomization test for near-infrared spectral analysis Chemom. Intell. Lab. Syst. 2009, 97, 189-193
-
(2009)
Chemom. Intell. Lab. Syst.
, vol.97
, pp. 189-193
-
-
Xu, H.1
Liu, Z.2
Cai, W.3
Shao, X.4
-
2
-
-
27644451742
-
The prediction error in CLS and PLS: The importance of feature selection prior to multivariate calibration
-
Nadler, B.; Coifman, R. R. The prediction error in CLS and PLS: the importance of feature selection prior to multivariate calibration J. Chemom. 2005, 19, 107-118
-
(2005)
J. Chemom.
, vol.19
, pp. 107-118
-
-
Nadler, B.1
Coifman, R.R.2
-
3
-
-
0037841526
-
Cross-validation as the objective functions for variable-selection techniques
-
Baumann, K. Cross-validation as the objective functions for variable-selection techniques Trends Anal. Chem. 2003, 22, 395-406
-
(2003)
Trends Anal. Chem.
, vol.22
, pp. 395-406
-
-
Baumann, K.1
-
4
-
-
0015417054
-
Chance correlations in structure-activity studies using multiple regression analysis
-
Topliss, J. G.; Costello, R. J. Chance correlations in structure-activity studies using multiple regression analysis J. Med. Chem. 1972, 15, 1066-1068
-
(1972)
J. Med. Chem.
, vol.15
, pp. 1066-1068
-
-
Topliss, J.G.1
Costello, R.J.2
-
5
-
-
34247533827
-
Quantitative Structure-Activity Relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures
-
Kraker, J. J.; Hawkins, D. M.; Basak, S. C.; Natarajan, R.; Mills, D. Quantitative Structure-Activity Relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures Chemom. Intell. Lab. Syst. 2007, 87, 33-42
-
(2007)
Chemom. Intell. Lab. Syst.
, vol.87
, pp. 33-42
-
-
Kraker, J.J.1
Hawkins, D.M.2
Basak, S.C.3
Natarajan, R.4
Mills, D.5
-
6
-
-
0035350283
-
QSAR with Few Compounds and Many Features X
-
Hawkins, D.; Basak, S.; Shi, C. QSAR with Few Compounds and Many Features X J. Chem. Inf. Comput. Sci. 2001, 41, 663-670
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 663-670
-
-
Hawkins, D.1
Basak, S.2
Shi, C.3
-
7
-
-
12844283500
-
A two-stage evolutionary algorithm for variable selection in the development of RBF neural network models
-
Alexandridis, A.; Patrinos, P.; Sarimveis, H.; Tsekouras, G. A two-stage evolutionary algorithm for variable selection in the development of RBF neural network models Chemom. Intell. Lab. Syst. 2005, 75, 149-162
-
(2005)
Chemom. Intell. Lab. Syst.
, vol.75
, pp. 149-162
-
-
Alexandridis, A.1
Patrinos, P.2
Sarimveis, H.3
Tsekouras, G.4
-
8
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D. R.; Hopfinger, A. J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships J. Chem. Inf. Comput. Sci. 1994, 34, 854-866
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 854-866
-
-
Rogers, D.R.1
Hopfinger, A.J.2
-
9
-
-
66449104970
-
An efficient variable selection method based on the use of external memory in ant colony optimization. Application to QSAR/QSPR studies
-
Shamsipour, M.; Zare-Shahabadi, V.; Hemmateenejad, B.; Akhond, M. An efficient variable selection method based on the use of external memory in ant colony optimization. Application to QSAR/QSPR studies Anal. Chim. Acta 2009, 646, 39-46
-
(2009)
Anal. Chim. Acta
, vol.646
, pp. 39-46
-
-
Shamsipour, M.1
Zare-Shahabadi, V.2
Hemmateenejad, B.3
Akhond, M.4
-
10
-
-
0001245212
-
Use of automatic relevance determination in QSAR studies using Bayesian neural networks
-
Burden, F. R.; Ford, M. G.; Whitley, D. C.; Winkler, D. A. Use of automatic relevance determination in QSAR studies using Bayesian neural networks J. Chem. Inf. Comput. Sci. 2000, 40, 1423-1430
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1423-1430
-
-
Burden, F.R.1
Ford, M.G.2
Whitley, D.C.3
Winkler, D.A.4
-
11
-
-
0029230341
-
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing J. Chem. Inf. Comput. Sci. 1995, 35, 77-84
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 77-84
-
-
Sutter, J.M.1
Dixon, S.L.2
Jurs, P.C.3
-
12
-
-
0028046665
-
Variable Selection in QSAR Studies. I. An Evolutionary Algorithm
-
Kubinyi, H. Variable Selection in QSAR Studies. I. An Evolutionary Algorithm Quant. Struct.-Act. Relat. 1994, 13, 285-294
-
(1994)
Quant. Struct.-Act. Relat.
, vol.13
, pp. 285-294
-
-
Kubinyi, H.1
-
13
-
-
0037186503
-
Feature Selection for Structure-Activity Correlation Using Binary Particle Swarms
-
Agrafiotis, D. K.; Cedeno, W. Feature Selection for Structure-Activity Correlation Using Binary Particle Swarms J. Med.Chem. 2002, 45, 1098-1107
-
(2002)
J. Med.Chem.
, vol.45
, pp. 1098-1107
-
-
Agrafiotis, D.K.1
Cedeno, W.2
-
14
-
-
21244436700
-
Performance of some variable selection methods when multicollinearity is present
-
Chong, I1-G.; Jun, C.-H. Performance of some variable selection methods when multicollinearity is present Chemom. Intell. Lab. Syst 2005, 78, 103-112
-
(2005)
Chemom. Intell. Lab. Syst
, vol.78
, pp. 103-112
-
-
Chong, I.-G.1
Jun, C.-H.2
-
15
-
-
0035948747
-
The successive projections algorithm for variable selection in spectroscopic multicomponent analysis
-
Araújo, M. C. U.; Saldanha, T. C. B.; Galvaõ, R. K. H.; Yoneyama, T.; Chame, H. C.; Visani, V. The successive projections algorithm for variable selection in spectroscopic multicomponent analysis Chemom. Intell. Lab. Syst. 2001, 57, 65-73
-
(2001)
Chemom. Intell. Lab. Syst.
, vol.57
, pp. 65-73
-
-
Araújo, M.C.U.1
Saldanha, T.C.B.2
Galvaõ, R.K.H.3
Yoneyama, T.4
Chame, H.C.5
Visani, V.6
-
16
-
-
33847272257
-
Application of radial basis function networks and successive projection algorithm in a QSAR study of anti-HIV activity for a large group of HEPT derivatives
-
Kompany-Zareh, M.; Akhlaghi, Y. Application of radial basis function networks and successive projection algorithm in a QSAR study of anti-HIV activity for a large group of HEPT derivatives J. Chemom. 2006, 20, 1-12
-
(2006)
J. Chemom.
, vol.20
, pp. 1-12
-
-
Kompany-Zareh, M.1
Akhlaghi, Y.2
-
17
-
-
34948832001
-
Correlation Weighted successive projections algorithm as a novel method for variable selection in QSAR studies: Investigation of anti-HIV activity of HEPT derivatives
-
Kompany-Zareh, M.; Akhlaghi, Y. Correlation Weighted successive projections algorithm as a novel method for variable selection in QSAR studies: investigation of anti-HIV activity of HEPT derivatives J. Chemom. 2007, 21, 239-250
-
(2007)
J. Chemom.
, vol.21
, pp. 239-250
-
-
Kompany-Zareh, M.1
Akhlaghi, Y.2
-
18
-
-
41049103064
-
Successive projections algorithm combined with uninformative variable elimination for spectral variable selection
-
Ye, S.; Wang, D.; Min, S. Successive projections algorithm combined with uninformative variable elimination for spectral variable selection Chemom. Intell. Lab. Syst. 2008, 91, 194-199
-
(2008)
Chemom. Intell. Lab. Syst.
, vol.91
, pp. 194-199
-
-
Ye, S.1
Wang, D.2
Min, S.3
-
19
-
-
58549092572
-
Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression
-
Teófiloa, R. F.; Martins, J. P. A.; Ferreira, M. M. C. Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression J. Chemom. 2009, 23, 32-48
-
(2009)
J. Chemom.
, vol.23
, pp. 32-48
-
-
Teófiloa, R.F.1
Martins, J.P.A.2
Ferreira, M.M.C.3
-
20
-
-
34247885823
-
Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: A combined data splitting-feature selection strategy
-
Hemmateenejad, B.; Javadnia, K.; Elyasi, M. Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: A combined data splitting-feature selection strategy Anal. Chim. Acta 2007, 592, 72-81
-
(2007)
Anal. Chim. Acta
, vol.592
, pp. 72-81
-
-
Hemmateenejad, B.1
Javadnia, K.2
Elyasi, M.3
-
21
-
-
18344410789
-
Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods
-
Lučić, B.; Nadramija, D.; Ivan Bašic, I.; Trinajstić, N. Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods J. Chem. Inf. Comput. Sci. 2003, 43, 1094-1102
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1094-1102
-
-
Lučić, B.1
Nadramija, D.2
Ivan Bašic, I.3
Trinajstić, N.4
-
22
-
-
33847057785
-
A quantitative structure-activity relationship (QSAR) study of dermal absorption using theoretical molecular descriptors
-
Basak, S. C.; Mills, D.; Mumtaz, M. M. A quantitative structure-activity relationship (QSAR) study of dermal absorption using theoretical molecular descriptors SAR QSAR Environ. Res. 2007, 18, 45-55
-
(2007)
SAR QSAR Environ. Res.
, vol.18
, pp. 45-55
-
-
Basak, S.C.1
Mills, D.2
Mumtaz, M.M.3
-
23
-
-
0001239360
-
Resolution of Ambiguities in Structure-Property Studies by Use of Orthogonal Descriptors
-
Randić, M. Resolution of Ambiguities in Structure-Property Studies by Use of Orthogonal Descriptors J. Chem. Inf. Comput. Sci. 1991, 31, 311-320
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 311-320
-
-
Randić, M.1
-
24
-
-
32044437418
-
Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity
-
Morales, A. H.; Pérez, M. A. C.; Combes, R. C.; Gonźalez, M. P. Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity J. Toxicol. 2006, 220, 51-62
-
(2006)
J. Toxicol.
, vol.220
, pp. 51-62
-
-
Morales, A.H.1
Pérez, M.A.C.2
Combes, R.C.3
Gonźalez, M.P.4
-
25
-
-
34447339950
-
Quantitative Structure-Antifungal Activity Relationships of Some Benzohydrazides against Botrytis cinerea
-
Reino, J. L.; Saiz-Urra, L.; Ndez-Galan, R. H.; Aran, V.; Hitchhoock, P. B.; Hanson, J. R.; Gonzalez, M. P.; Collado, I. G. Quantitative Structure-Antifungal Activity Relationships of Some Benzohydrazides against Botrytis cinerea J. Agric. Food Chem. 2007, 55, 5171-5179
-
(2007)
J. Agric. Food Chem.
, vol.55
, pp. 5171-5179
-
-
Reino, J.L.1
Saiz-Urra, L.2
Ndez-Galan, R.H.3
Aran, V.4
Hitchhoock, P.B.5
Hanson, J.R.6
Gonzalez, M.P.7
Collado, I.G.8
-
26
-
-
33244494239
-
Quantitative Structure-Activity Relationship Modeling of Juvenile Hormone Mimetic Compounds for Culex Pipiens Larvae, with a Discussion of Descriptor-Thinning Methods
-
Basak, S. C.; Natarajan, R.; Mills, D.; Hawkins, D. H.; Kraker, J. J. Quantitative Structure-Activity Relationship Modeling of Juvenile Hormone Mimetic Compounds for Culex Pipiens Larvae, with a Discussion of Descriptor-Thinning Methods J. Chem. Inf. Comput. Sci. 2006, 46, 65-77
-
(2006)
J. Chem. Inf. Comput. Sci.
, vol.46
, pp. 65-77
-
-
Basak, S.C.1
Natarajan, R.2
Mills, D.3
Hawkins, D.H.4
Kraker, J.J.5
-
27
-
-
41549109469
-
Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation
-
Konovalov, D. A.; Sim, N.; Deconinck, E.; Heyden, Y. V.; Coomans, D. Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation J. Chem. Inf. Model. 2008, 48, 370-383
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 370-383
-
-
Konovalov, D.A.1
Sim, N.2
Deconinck, E.3
Heyden, Y.V.4
Coomans, D.5
-
28
-
-
0034398904
-
Variable selection in near infrared spectroscopy based on significance testing in partial least square regression
-
Westad, F.; Martens, J. Variable selection in near infrared spectroscopy based on significance testing in partial least square regression J. Near Infrared Spectrosc. 2000, 8, 117-124
-
(2000)
J. Near Infrared Spectrosc.
, vol.8
, pp. 117-124
-
-
Westad, F.1
Martens, J.2
-
29
-
-
54249147321
-
Near-infrared reflectance spectroscopy and multivariate calibration techniques applied to modelling the crude protein, fiber and fat content in rapeseed meal
-
Daszykowski, M.; Wrobel, M. S.; Czarnik-Matusewicz, H. Walczak, B.Near-infrared reflectance spectroscopy and multivariate calibration techniques applied to modelling the crude protein, fiber and fat content in rapeseed meal Analyst 2008, 133, 1523-1531
-
(2008)
Analyst
, vol.133
, pp. 1523-1531
-
-
Daszykowski, M.1
Wrobel, M.S.2
Czarnik-Matusewicz, H.3
Walczak, B.4
-
30
-
-
0034578786
-
The bootstrap: A tutorial
-
Wehrens, R.; Putter, H.; Buydens, L. M. C. The bootstrap: a tutorial Chemom. Intell. Lab. Syst. 2000, 54, 35-52
-
(2000)
Chemom. Intell. Lab. Syst.
, vol.54
, pp. 35-52
-
-
Wehrens, R.1
Putter, H.2
Buydens, L.M.C.3
-
31
-
-
0019258841
-
Confidence Interval Estimators for Parameters Associated with Quantitative Structure-Activity Relationships
-
Dietrich, S. W.; Dreyer, N. D.; Hansch, C.; Bentley, D. L. Confidence Interval Estimators for Parameters Associated with Quantitative Structure-Activity Relationships J. Med. Chem. 1980, 23, 1201-1205
-
(1980)
J. Med. Chem.
, vol.23
, pp. 1201-1205
-
-
Dietrich, S.W.1
Dreyer, N.D.2
Hansch, C.3
Bentley, D.L.4
-
32
-
-
33750724182
-
Reducing over-optimism in variable selection by cross-model validation
-
Anderssen, E.; Dyrstad, K.; Westad, F.; Martens, H. Reducing over-optimism in variable selection by cross-model validation Chemom. Intell. Lab. Syst. 2006, 84, 69-74
-
(2006)
Chemom. Intell. Lab. Syst.
, vol.84
, pp. 69-74
-
-
Anderssen, E.1
Dyrstad, K.2
Westad, F.3
Martens, H.4
-
33
-
-
0025021103
-
Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study
-
Selwood, D. L.; Livingstone, D. J.; Comley, J. C. W.; O'Dowd, A. B.; Hudson, A. T.; Jackson, P.; Jandu, K. S.; Rose, V. S.; Stables, J. N. Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study J. Med. Chem. 1990, 33, 136-142
-
(1990)
J. Med. Chem.
, vol.33
, pp. 136-142
-
-
Selwood, D.L.1
Livingstone, D.J.2
Comley, J.C.W.3
O'Dowd, A.B.4
Hudson, A.T.5
Jackson, P.6
Jandu, K.S.7
Rose, V.S.8
Stables, J.N.9
-
34
-
-
0000481568
-
Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies
-
Waller, C. L. Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies J. Chem. Inf. Comput. Sci. 1999, 39, 345-355
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 345-355
-
-
Waller, C.L.1
-
35
-
-
0038512063
-
VSMP: A Novel Variable Selection and Modeling Method Based on the Prediction
-
Liu, S.-S.; Liu, H.-L.; Yin, C.-S.; Wang, L.-S. VSMP: A Novel Variable Selection and Modeling Method Based on the Prediction J. Chem. Inf. Comput. Sci. 2003, 43, 964-969
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 964-969
-
-
Liu, S.-S.1
Liu, H.-L.2
Yin, C.-S.3
Wang, L.-S.4
-
36
-
-
0034265479
-
Unsupervised Forward Selection: A Method for Eliminating Redundant Variables
-
Whitley, D. C.; Ford, M. G.; Livingstone, D. J. Unsupervised Forward Selection: A Method for Eliminating Redundant Variables J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1160-1168
-
-
Whitley, D.C.1
Ford, M.G.2
Livingstone, D.J.3
-
37
-
-
0036628557
-
Genetic Algorithm Guided Selection: Variable Selection and Subset Selection
-
Cho, S. J.; Hermsmeier, M. A. Genetic Algorithm Guided Selection: Variable Selection and Subset Selection J. Chem. Inf. Comput. Sci. 2002, 42, 927-936
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 927-936
-
-
Cho, S.J.1
Hermsmeier, M.A.2
-
38
-
-
0028548591
-
Evolutionary Programming Applied to the Development of Quantitative Structure- Activity Relationships and Quantitative Structure-Property Relationships
-
Luke, B. T. Evolutionary Programming Applied to the Development of Quantitative Structure- Activity Relationships and Quantitative Structure-Property Relationships J. Chem. Inf. Comput. Sci. 1994, 34, 1279-1287
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1279-1287
-
-
Luke, B.T.1
-
39
-
-
0028344873
-
On Identifying Likely Determinants of Biological Activity in High-Dimensional QSAR
-
McFarland, J. W.; Gans, D. J. On Identifying Likely Determinants of Biological Activity in High-Dimensional QSAR Quant. Struct.-Act. Relat 1994, 13, 11-17
-
(1994)
Quant. Struct.-Act. Relat
, vol.13
, pp. 11-17
-
-
McFarland, J.W.1
Gans, D.J.2
-
40
-
-
2942720566
-
Detecting "bad" regression models: Multicriteria fitness functions in regression analysis
-
Todeschin, R.; Consonni, V.; Mauri, A.; Pavan, M. Detecting "bad" regression models: multicriteria fitness functions in regression analysis Anal. Chim. Acta 2004, 515, 199-208
-
(2004)
Anal. Chim. Acta
, vol.515
, pp. 199-208
-
-
Todeschin, R.1
Consonni, V.2
Mauri, A.3
Pavan, M.4
-
41
-
-
0002344794
-
Bootstrap methods: Another look at the jackknife
-
Efron, B. Bootstrap methods: Another look at the jackknife Ann. Stat. 1979, 1, 1-26
-
(1979)
Ann. Stat.
, vol.1
, pp. 1-26
-
-
Efron, B.1
-
42
-
-
0033636234
-
Modified jack-knife estimation of parameter uncertainty in bilinear modeling by partial least square regression (PLSR)
-
Martens, H.; Martens, M. modified jack-knife estimation of parameter uncertainty in bilinear modeling by partial least square regression (PLSR) Food Qual. Prefer. 2000, 11, 5-16
-
(2000)
Food Qual. Prefer.
, vol.11
, pp. 5-16
-
-
Martens, H.1
Martens, M.2
-
43
-
-
2942722785
-
QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors
-
Sacan, M. T.; Erdem, S. S.; Ozpinar, G. A.; Balcioglu, I. A. QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors J. Chem. Inf. Comput. Sci. 2004, 44, 985-992
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 985-992
-
-
Sacan, M.T.1
Erdem, S.S.2
Ozpinar, G.A.3
Balcioglu, I.A.4
-
44
-
-
0035263420
-
QSAR Modeling with the Electrotopological State: TIBO Derivatives
-
Huuskonen, J. QSAR Modeling with the Electrotopological State: TIBO Derivatives J. Chem. Inf. Comput. Sci. 2001, 41, 425-429
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 425-429
-
-
Huuskonen, J.1
-
45
-
-
68149182282
-
Comments on the Definition of the Q 2 Parameter for QSAR Validation
-
Consonni, V.; Ballabio, D.; Todeschini, R. Comments on the Definition of the Q 2 Parameter for QSAR Validation J. Chem. Inf. Model. 2009, 49, 1669-1678
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1669-1678
-
-
Consonni, V.1
Ballabio, D.2
Todeschini, R.3
|