-
3
-
-
0028048086
-
Applications of Quantitative Structure-Property Relationships to Pharmaceutics
-
Dearden, J. C. Applications of Quantitative Structure-Property Relationships to Pharmaceutics. Chemom. Intell. Lab. Syst. 1994, 24, 77-87.
-
(1994)
Chemom. Intell. Lab. Syst.
, vol.24
, pp. 77-87
-
-
Dearden, J.C.1
-
6
-
-
0000295654
-
PLS for multivariate linear modelling
-
van de Waterbeemd, H., Ed.; VCH: Weinheim, Germany
-
Wold, S. PLS for multivariate linear modelling. In Chemometric methods in molecular design; van de Waterbeemd, H., Ed.; VCH: Weinheim, Germany, 1995; pp 195-218.
-
(1995)
Chemometric Methods in Molecular Design
, pp. 195-218
-
-
Wold, S.1
-
7
-
-
0001315646
-
QSAR model validation
-
Chen, F., Schüürmann, G., Eds.; SETAC Press: Pensacola, FL, in press
-
Eriksson, L.; Johansson, E.; Wold, S. QSAR model validation. In QSAR in Environmental-VII; Chen, F., Schüürmann, G., Eds.; SETAC Press: Pensacola, FL, in press.
-
QSAR in Environmental-VII
-
-
Eriksson, L.1
Johansson, E.2
Wold, S.3
-
8
-
-
85033166128
-
Nonlinear partial least-squares regression
-
Bulsari, A. B., Kallio, S., Tsaptsinos, D., Eds.; London
-
Balzuweit, G.; Welk, M.; Der, R.; Schüürmann, G. Nonlinear partial least-squares regression. In Solving engineering problems with neural networks. Proceedings of the International Conference EANN'96; Bulsari, A. B., Kallio, S., Tsaptsinos, D., Eds.; London 1996; pp 495-498.
-
(1996)
Solving Engineering Problems with Neural Networks. Proceedings of the International Conference EANN'96
, pp. 495-498
-
-
Balzuweit, G.1
Welk, M.2
Der, R.3
Schüürmann, G.4
-
9
-
-
0030613345
-
Multivariate Mode-of-Action Analysis of Acute Toxicity of Phenols
-
Schüürmann, G.; Segner, H.; Jung, K. Multivariate Mode-of-Action Analysis of Acute Toxicity of Phenols. Aquat. Toxicol. 1997, 38, 277-296.
-
(1997)
Aquat. Toxicol.
, vol.38
, pp. 277-296
-
-
Schüürmann, G.1
Segner, H.2
Jung, K.3
-
10
-
-
0026352974
-
Neural Network Studies: 1. Estimation of the Aqueous Solubility of Organic Compounds
-
Bodor, N.; Harget, A.; Huang, M.-J. Neural Network Studies: 1. Estimation of the Aqueous Solubility of Organic Compounds. J. Am. Chem. Soc. 1991, 113, 9480-9483.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 9480-9483
-
-
Bodor, N.1
Harget, A.2
Huang, M.-J.3
-
11
-
-
33751385863
-
Prediction of Boiling Points of Organic Heterocyclic Compounds Using Regression and Neural Network Techniques
-
Egolf, L. M.; Jurs, P. C. Prediction of Boiling Points of Organic Heterocyclic Compounds Using Regression and Neural Network Techniques. J. Chem. Inf. Comput. Sci. 1993, 33, 616-625.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 616-625
-
-
Egolf, L.M.1
Jurs, P.C.2
-
12
-
-
0028426663
-
Prediction of Atomic Ionization Potentials I-III Using an Artificial Neural Network
-
Sigman, M. E.; Rives, S. S. Prediction of Atomic Ionization Potentials I-III Using an Artificial Neural Network. J. Chem. Inf. Comput. Sci. 1994, 34, 617-620.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 617-620
-
-
Sigman, M.E.1
Rives, S.S.2
-
13
-
-
0028465825
-
Neural Network-Graph Theory Approach to the Prediction of Physical Properties of Organic Compounds
-
Gakh, A. A.; Gakh, E. G.; Sumpter, B. G.; Noid, D. W. Neural Network-Graph Theory Approach to the Prediction of Physical Properties of Organic Compounds. J. Chem. Inf. Comput. Sci. 1994 34, 832-839.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 832-839
-
-
Gakh, A.A.1
Gakh, E.G.2
Sumpter, B.G.3
Noid, D.W.4
-
14
-
-
0028356228
-
Back-Propagation Neural-Networks-Recognition vs. Prediction Capability
-
Schüürmann, G.; Müller, E. Back-Propagation Neural-Networks-Recognition vs. Prediction Capability. Environ. Toxicol. Chem. 1994, 13, 743-747.
-
(1994)
Environ. Toxicol. Chem.
, vol.13
, pp. 743-747
-
-
Schüürmann, G.1
Müller, E.2
-
15
-
-
0031079633
-
Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network
-
Kühne, R.; Ebert, R.-U.; Schüürmann, G. Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network. Chemosphere 1997, 34. 671-686.
-
(1997)
Chemosphere
, vol.34
, pp. 671-686
-
-
Kühne, R.1
Ebert, R.-U.2
Schüürmann, G.3
-
16
-
-
0030087466
-
Computer-Assisted Approach to Develop a New Prediction Method of Liquid Viscosity of Organic Compounds
-
Suzuki, T.; Ohtaguchi, K.; Koide, K. Computer-Assisted Approach to Develop a New Prediction Method of Liquid Viscosity of Organic Compounds. Comput. Chem. Eng. 1996, 20, 161-173.
-
(1996)
Comput. Chem. Eng.
, vol.20
, pp. 161-173
-
-
Suzuki, T.1
Ohtaguchi, K.2
Koide, K.3
-
20
-
-
0001030028
-
Simple correlation for determining viscosity of organic liquids
-
Pachaiyappan, V.; Ibrahim, S. H.; Kuloor, N. R. Simple correlation for determining viscosity of organic liquids. Chem. Eng. 1967, 74, 193-196.
-
(1967)
Chem. Eng.
, vol.74
, pp. 193-196
-
-
Pachaiyappan, V.1
Ibrahim, S.H.2
Kuloor, N.R.3
-
21
-
-
0002388493
-
A Software System for Automatic Chemical Property Estimation from Molecular Structure
-
Chen, F., Schüürmann, G., Eds.; SETAC Press: Pensacola FL, in press
-
Schüürmann, G.; Kühne, R.; Kleint, F.; Ebert, R.-U.; Rothenbacher, C.; Herth, P. A Software System for Automatic Chemical Property Estimation from Molecular Structure. In QSAR in Environmental Sciences-VII; Chen, F., Schüürmann, G., Eds.; SETAC Press: Pensacola FL, in press.
-
QSAR in Environmental Sciences-VII
-
-
Schüürmann, G.1
Kühne, R.2
Kleint, F.3
Ebert, R.-U.4
Rothenbacher, C.5
Herth, P.6
-
22
-
-
0028990049
-
Group contribution methods to estimate solubility of organic chemicals
-
Kühne, R.; Ebert, R.-U.; Kleint, F.; Schmidt, G.; Schüürmann, G. Group contribution methods to estimate solubility of organic chemicals. Chemosphere 1995, 30, 2061-2077.
-
(1995)
Chemosphere
, vol.30
, pp. 2061-2077
-
-
Kühne, R.1
Ebert, R.-U.2
Kleint, F.3
Schmidt, G.4
Schüürmann, G.5
-
23
-
-
5244377612
-
Calculation of Compound Properties Using Experimental Data from Sufficiently Similar Chemicals
-
Gasteiger, J., Ed.; Gesellschaft Deutscher Chemiker (GDCh): Frankfurt, Germany
-
Kühne, R.; Kleint, F.; Ebert, R.-U.; Schüürmann, G. Calculation of Compound Properties Using Experimental Data From Sufficiently Similar Chemicals. In Software development in chemistry 10; Gasteiger, J., Ed.; Gesellschaft Deutscher Chemiker (GDCh): Frankfurt, Germany, 1996; pp 125-134.
-
(1996)
Software Development in Chemistry 10
, pp. 125-134
-
-
Kühne, R.1
Kleint, F.2
Ebert, R.-U.3
Schüürmann, G.4
-
24
-
-
0025593679
-
Fast adaptive backpropagation with good scaling properties
-
Tollenaere, T. Fast adaptive backpropagation with good scaling properties. Neural Networks 1990, 3, 561-573.
-
(1990)
Neural Networks
, vol.3
, pp. 561-573
-
-
Tollenaere, T.1
-
26
-
-
0004400332
-
Regression Analysis for QSAR Using Neural Networks
-
Livingstone, D. L.; Salt, D. W. Regression Analysis for QSAR Using Neural Networks. Bioorg. Med. Chem. Lett. 1993, 3, 645-651.
-
(1993)
Bioorg. Med. Chem. Lett.
, vol.3
, pp. 645-651
-
-
Livingstone, D.L.1
Salt, D.W.2
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