-
1
-
-
0002905234
-
Perspective: Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties
-
Katritzky, A. R.; Maran, U.; Lobanov, V. S.; Karelson, M. Perspective: Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. J. Chem. Inf. Comput. Sci. 2000, 40(1), 1-18.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, Issue.1
, pp. 1-18
-
-
Katritzky, A.R.1
Maran, U.2
Lobanov, V.S.3
Karelson, M.4
-
2
-
-
0032109698
-
Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor
-
Tong, W.; Lowis, D. R.; Perkins, R.; Chen, Y.; Welsh, W. J.; Goddette, D. W.; Heritage, T. W.; Sheehan, D. M. Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. J. Chem. Inf. Comput. Sci. 1998, 38, 669-677.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 669-677
-
-
Tong, W.1
Lowis, D.R.2
Perkins, R.3
Chen, Y.4
Welsh, W.J.5
Goddette, D.W.6
Heritage, T.W.7
Sheehan, D.M.8
-
3
-
-
0344330669
-
Application of the holographic QSAR (HQSAR) method to predict the biological activity of environmental estrogens
-
Tong, W. D.; Perkins, R.; Sheehan, D. M. et al. Application of the holographic QSAR (HQSAR) method to predict the biological activity of environmental estrogens. Abstr. Pap. Am. Chem. Soc. 1997, 214, 81-COMP.
-
(1997)
Abstr. Pap. Am. Chem. Soc.
, vol.214
-
-
Tong, W.D.1
Perkins, R.2
Sheehan, D.M.3
-
6
-
-
33751078713
-
HQSAR - A highly predictive QSAR technique based on molecular holograms
-
Heritage, T. W.; Hurst, T. HQSAR - A highly predictive QSAR technique based on molecular holograms. Abstr. Pap. Am. Chem. Soc. 1997, 214, 80-COMP.
-
(1997)
Abstr. Pap. Am. Chem. Soc.
, vol.214
-
-
Heritage, T.W.1
Hurst, T.2
-
7
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R.; Patterson, D. E.; Bunce, J. D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.1
Patterson, D.E.2
Bunce, J.D.3
-
8
-
-
4444340522
-
A novel MHDV Descriptor for Dipeptide QSAR Study
-
Liu, S. S.; Yin, C. S.; Cai, S. X.; Li, Z. L. A novel MHDV Descriptor for Dipeptide QSAR Study. J. Chin. Chem. Soc. 2001, 48, 253-260.
-
(2001)
J. Chin. Chem. Soc.
, vol.48
, pp. 253-260
-
-
Liu, S.S.1
Yin, C.S.2
Cai, S.X.3
Li, Z.L.4
-
9
-
-
0042408008
-
A novel molecular electronegativity-distance vector (MEDV)
-
in Chinese
-
Liu, S. S.; Liu, Y.; Cai, S. X.; Li, Z. L. A novel molecular electronegativity-distance vector (MEDV). Acta Chimica Sinica 2000, 58(11), 1353-1357. (in Chinese)
-
(2000)
Acta Chimica Sinica
, vol.58
, Issue.11
, pp. 1353-1357
-
-
Liu, S.S.1
Liu, Y.2
Cai, S.X.3
Li, Z.L.4
-
10
-
-
0035263421
-
QSAR study of steroid benchmark and dipeptides based on MEDV-13
-
Liu, S. S.; Yin, C. S.; Cai, S. X.; Li, Z. L. QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13. J. Chem. Inf. Comput. Sci. 2001, 41(2), 321-329.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, Issue.2
, pp. 321-329
-
-
Liu, S.S.1
Yin, C.S.2
Cai, S.X.3
Li, Z.L.4
-
11
-
-
0027232379
-
Amino acids characterization by GRID and multivariate data analysis
-
Cocchi, M.; Johansson, E. Amino acids characterization by GRID and multivariate data analysis. Quant. Struct.-Act. Relat. 1993, 12, 1-8.
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, pp. 1-8
-
-
Cocchi, M.1
Johansson, E.2
-
12
-
-
0000610485
-
MS-WHIM scores for amino acids: A new 3D-descriptor for peptide QSAR and QSPR studies
-
Zaliani, A.; Gancia, E. MS-WHIM scores for amino acids: a new 3D-descriptor for peptide QSAR and QSPR studies. J. Chem. Inf. Comput. Sci. 1999, 39, 525-533.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 525-533
-
-
Zaliani, A.1
Gancia, E.2
-
13
-
-
0029031962
-
Amino acids side chain descriptors for quantitative structure-activity relationship studies of peptide analogues
-
Collantes, E. R.; Dunn, W. J. III. Amino acids side chain descriptors for quantitative structure-activity relationship studies of peptide analogues. J. Med. Chem. 1995, 38, 2705-2713.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2705-2713
-
-
Collantes, E.R.1
Dunn III, W.J.2
-
15
-
-
11144325691
-
Partial least-square regression: A tutorial
-
Geladi, P.; Kowalski, B. R. Partial least-square regression: a tutorial. Anal. Chim. Acta 1986, 185, 1-17.
-
(1986)
Anal. Chim. Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
16
-
-
0024034712
-
PLS methods for spectral analyses 1. Relation to the other quantitative calibration methods and the extraction of qualitative information
-
Haaland, D. M.; Thomas, E. V. PLS methods for spectral analyses 1. Relation to the other quantitative calibration methods and the extraction of qualitative information. Anal. Chem. 1988, 60, 1193-1201.
-
(1988)
Anal. Chem.
, vol.60
, pp. 1193-1201
-
-
Haaland, D.M.1
Thomas, E.V.2
-
17
-
-
0345019845
-
Genetic algorithms applied to feature selection in PLS regression: How and when to use them
-
Leardi, R.; Gonzalez, A. L. Genetic algorithms applied to feature selection in PLS regression: how and when to use them. Chemom. Intell. Lab. Syst. 1998, 41, 195-207.
-
(1998)
Chemom. Intell. Lab. Syst.
, vol.41
, pp. 195-207
-
-
Leardi, R.1
Gonzalez, A.L.2
-
18
-
-
0001491806
-
GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model
-
Hasegawa, K.; Funatsu, K. GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model. J. Mol. Struct. THEOCHEM 1998, 425, 255-262.
-
(1998)
J. Mol. Struct. THEOCHEM
, vol.425
, pp. 255-262
-
-
Hasegawa, K.1
Funatsu, K.2
-
19
-
-
0032076675
-
Genetic algorithm applied to the selection of principal components
-
Barros, A. S.; Rutledge, D. N. Genetic algorithm applied to the selection of principal components. Chemom. Intell. Lab. Syst. 1998, 40, 65-81.
-
(1998)
Chemom. Intell. Lab. Syst.
, vol.40
, pp. 65-81
-
-
Barros, A.S.1
Rutledge, D.N.2
-
22
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D.; 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.1
Hopfinger, A.J.2
-
23
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection. J. Chemom. 1992, 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
|