-
1
-
-
9944253258
-
Animal testing and alternative approaches for the human health risk assessment under the proposed new European chemicals regulation
-
T. Höfer, I. Gerner, U. Gundert-Remy, M. Liebsch, A. Schulte, H. Spielmann, R. Vogel, and K. Wettig, Animal testing and alternative approaches for the human health risk assessment under the proposed new European chemicals regulation, Arch. Toxicol. 78 (2004), pp. 549-564.
-
(2004)
Arch. Toxicol.
, vol.78
, pp. 549-564
-
-
Höfer, T.1
Gerner, I.2
Gundert-Remy, U.3
Liebsch, M.4
Schulte, A.5
Spielmann, H.6
Vogel, R.7
Wettig, K.8
-
2
-
-
0142057084
-
A comparison of model performance for six quantitative structure-activity relationship packages that predict acute toxicity to fish
-
D.R.J. Moore, R.L. Breton, and D.B. MacDonald, A comparison of model performance for six quantitative structure-activity relationship packages that predict acute toxicity to fish, Environ. Toxicol. Chem. 22 (2003), pp. 1799-1809.
-
(2003)
Environ. Toxicol Chem.
, vol.22
, pp. 1799-1809
-
-
Moore, D.R.J.1
Breton, R.L.2
Macdonald, D.B.3
-
3
-
-
26944468691
-
Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow)
-
E. Papa, F. Villa, and P. Gramatica, Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow), J. Chem. Inf. Model. 45 (2005), pp. 1256-1266.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 1256-1266
-
-
Papa, E.1
Villa, F.2
Gramatica, P.3
-
4
-
-
38849180066
-
Review of (quantitative) structure-activity relationships for acute aquatic toxicity
-
T.I. Netzeva, M. Pavan, and A.P. Worth, Review of (quantitative) structure-activity relationships for acute aquatic toxicity, QSAR Comb. Sci. 27 (2008), pp. 77-90.
-
(2008)
QSAR Comb. Sci.
, vol.27
, pp. 77-90
-
-
Netzeva, T.I.1
Pavan, M.2
Worth, A.P.3
-
5
-
-
0012959393
-
Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances
-
M.T.D. Cronin, J.D. Walker, J.S. Jaworska, M.H.I. Comber, C.D. Watts, and A.P. Worth, Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances, Environ. Health Perspect. 111 (2003), pp. 1376-1390.
-
(2003)
Environ Health Perspect
, vol.111
, pp. 1376-1390
-
-
Cronin, M.T.D.1
Walker, J.D.2
Jaworska, J.S.3
Comber, M.H.I.4
Watts, C.D.5
Worth, A.P.6
-
6
-
-
33646384574
-
The fathead minnow in aquatic toxicology: Past, present and future
-
G.T. Ankley and D.L. Villeneuve, The fathead minnow in aquatic toxicology: Past, present and future, Aquat. Toxicol. 78 (2006), pp. 91-102.
-
(2006)
Aquat Toxicol
, vol.78
, pp. 91-102
-
-
Ankley, G.T.1
Villeneuve, D.L.2
-
7
-
-
2942737391
-
Predictive models for aquatic toxicity of aldehydes designed for various model chemistries
-
M. Smiesko and E. Benfenati, Predictive models for aquatic toxicity of aldehydes designed for various model chemistries, J. Chem. Inf. Comput. Sci. 44 (2004), pp. 976-984.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 976-984
-
-
Smiesko, M.1
Benfenati, E.2
-
8
-
-
18344387012
-
Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity
-
M. Smieško and E. Benfenati, Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity, J. Chem. Inf. Model. 45 (2005), pp. 379-385.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 379-385
-
-
Smieško, M.1
Benfenati, E.2
-
9
-
-
1942436729
-
QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes
-
A.A. Toropov and E. Benfenati, QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes, J. Mol. Struct. THEOCHEM 676 (2004), pp. 165-169.
-
(2004)
J. Mol. Struct. THEOCHEM
, vol.676
, pp. 165-169
-
-
Toropov, A.A.1
Benfenati, E.2
-
10
-
-
0035754726
-
Quantitative structure-activity relationships based on functional and structural characteristics of organic compounds
-
S.A. Kulkarni, D.V. Raje, and T. Chakrabarti, Quantitative structure-activity relationships based on functional and structural characteristics of organic compounds, SAR QSAR Environ. Res. 12 (2001), pp. 565-591.
-
(2001)
SAR QSAR Environ Res
, vol.12
, pp. 565-591
-
-
Kulkarni, S.A.1
Raje, D.V.2
Chakrabarti, T.3
-
11
-
-
10844220775
-
A QSAR for baseline toxicity: Validation, domain of application, and prediction
-
T. Öberg, A QSAR for baseline toxicity: Validation, domain of application, and prediction, Chem. Res. Toxicol. 17 (2004), pp. 1630-1637.
-
(2004)
Chem. Res. Toxicol.
, vol.17
, pp. 1630-1637
-
-
Öberg, T.1
-
12
-
-
34250825348
-
Mode of action-based local QSAR modeling for the prediction of acute toxicity in the fathead minnow
-
H. Yuan, Y.Y. Wang, and Y.Y. Cheng, Mode of action-based local QSAR modeling for the prediction of acute toxicity in the fathead minnow, J. Mol. Graph. 26 (2007), pp. 327-335.
-
(2007)
J. Mol. Graph.
, vol.26
, pp. 327-335
-
-
Yuan, H.1
Wang, Y.Y.2
Cheng, Y.Y.3
-
13
-
-
0031899034
-
Quantitative structure-activity relationships of chemicals acting by non-polar narcosis-theoretical considerations
-
Y.H. Zhao, M.T.D. Cronin, and J.C. Dearden, Quantitative structure-activity relationships of chemicals acting by non-polar narcosis-theoretical considerations, Quant. Struct.-Act. Relat. 17 (1998), pp. 131-138.
-
(1998)
Quant. Struct.-Act. Relat.
, vol.17
, pp. 131-138
-
-
Zhao, Y.H.1
Cronin, M.T.D.2
Dearden, J.C.3
-
14
-
-
0034085367
-
QSAR studies of compounds acting by polar and nonpolar narcosis: An examination of the role of polarisability and hydrogen bonding
-
J.C. Dearden, M.T.D. Cronin, Y.H. Zhao, and O.A. Raevsky, QSAR studies of compounds acting by polar and nonpolar narcosis: An examination of the role of polarisability and hydrogen bonding, Quant. Struct.-Act. Relat. 19 (2000), pp. 3-9.
-
(2000)
Quant. Struct.-Act. Relat.
, vol.19
, pp. 3-9
-
-
Dearden, J.C.1
Cronin, M.T.D.2
Zhao, Y.H.3
Raevsky, O.A.4
-
15
-
-
53849084171
-
Prediction of chemical toxicity with local support vector regression and activity-specific kernels
-
A. Maunz and C. Helma, Prediction of chemical toxicity with local support vector regression and activity-specific kernels, SAR QSAR Environ. Res. 19 (2008), pp. 413-431.
-
(2008)
SAR QSAR Environ. Res.
, vol.19
, pp. 413-431
-
-
Maunz, A.1
Helma, C.2
-
16
-
-
44149098225
-
The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity
-
A. Colombo, E. Benfenati, M. Karelson, and U. Maran, The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity, Chemosphere 72 (2008), pp. 772-780.
-
(2008)
Chemosphere
, vol.72
, pp. 772-780
-
-
Colombo, A.1
Benfenati, E.2
Karelson, M.3
Maran, U.4
-
17
-
-
33646472417
-
Validation of a QSAR model for acute toxicity
-
M. Pavan, T.I. Netzeva, and A.P. Worth, Validation of a QSAR model for acute toxicity, SAR QSAR Environ. Res. 17 (2006), pp. 147-171.
-
(2006)
SAR QSAR Environ. Res.
, vol.17
, pp. 147-171
-
-
Pavan, M.1
Netzeva, T.I.2
Worth, A.P.3
-
18
-
-
20444404916
-
Assessing the reliability of a QSAR model's predictions
-
L. He and P.C. Jurs, Assessing the reliability of a QSAR model's predictions, J. Mol. Graph. 23 (2005), pp. 503-523.
-
(2005)
J. Mol. Graph.
, vol.23
, pp. 503-523
-
-
He, L.1
Jurs, P.C.2
-
19
-
-
36448938646
-
Handling uncertainties in toxicity modelling using a fuzzy filter
-
S. Kumar, M. Kumar, R. Stoll, and U. Kragl, Handling uncertainties in toxicity modelling using a fuzzy filter, SAR QSAR Environ. Res. 18 (2007), pp. 645-662.
-
(2007)
SAR QSAR Environ Res
, vol.18
, pp. 645-662
-
-
Kumar, S.1
Kumar, M.2
Stoll, R.3
Kragl, U.4
-
20
-
-
34547488018
-
-
W. Dubitzky, A. Schuster, P.M.A. Sloot, M. Schroeder, and M. Romberg, eds., Springer, Berlin
-
U. Maran, S. Sild, P. Mazzatorta, M. Casalegno, E. Benfenati, and M. Romberg, Grid computing for the estimation of toxicity: Acute toxicity on fathead minnow (Pimephales promelas), in Distributed, High-Performance and Grid Computing in Computational Biology, W. Dubitzky, A. Schuster, P.M.A. Sloot, M. Schroeder, and M. Romberg, eds., Springer, Berlin, 2007, pp. 60-74.
-
(2007)
Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales Promelas), in Distributed, High-Performance and Grid Computing in Computational Biology
, pp. 60-74
-
-
Maran, U.1
Sild, S.2
Mazzatorta, P.3
Casalegno, M.4
Benfenati, E.5
Romberg, M.6
-
21
-
-
34547650734
-
Consensus QSAR models: Do the benefits outweigh the complexity?
-
M. Hewitt, M.T.D. Cronin, J.C. Madden, P.H. Rowe, C. Johnson, A. Obi, and S.J. Enoch, Consensus QSAR models: Do the benefits outweigh the complexity?, J. Chem. Inf. Model. 47 (2007), pp. 1460-1468.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1460-1468
-
-
Hewitt, M.1
Cronin, M.T.D.2
Madden, J.C.3
Rowe, P.H.4
Johnson, C.5
Obi, A.6
Enoch, S.J.7
-
22
-
-
34250876925
-
A novel logic-based approach for quantitative toxicology prediction
-
A. Amini, S.H. Muggleton, H. Lodhi, and M.J.E. Sternberg, A novel logic-based approach for quantitative toxicology prediction, J. Chem. Inf. Model. 47 (2007), pp. 998-1006.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 998-1006
-
-
Amini, A.1
Muggleton, S.H.2
Lodhi, H.3
Sternberg, M.J.E.4
-
23
-
-
17644428023
-
An automated group contribution method in predicting aquatic toxicity: The diatomic fragment approach
-
M. Casalegno, E. Benfenati, and G. Sello, An automated group contribution method in predicting aquatic toxicity: The diatomic fragment approach, Chem. Res. Toxicol. 18 (2005), pp. 740-746.
-
(2005)
Chem. Res. Toxicol.
, vol.18
, pp. 740-746
-
-
Casalegno, M.1
Benfenati, E.2
Sello, G.3
-
24
-
-
13844309615
-
Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs
-
T.I. Netzeva, A.O. Aptula, E. Benfenati, M.T.D. Cronin, G. Gini, I. Lessigiarska, U. Maran, M. Vračko, and G. Schüürmann, Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs, J. Chem. Inf. Model. 45 (2005), pp. 106-114.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 106-114
-
-
Netzeva, T.I.1
Aptula, A.O.2
Benfenati, E.3
Cronin, M.T.D.4
Gini, G.5
Lessigiarska, I.6
Maran, U.7
Vračko, M.8
Schüürmann, G.9
-
25
-
-
10044293032
-
Combining unsupervised and supervised artificial neural networks to predict aquatic toxicity
-
G. Gini, M.V. Craciun, C. König, and E. Benfenati, Combining unsupervised and supervised artificial neural networks to predict aquatic toxicity, J. Chem. Inf. Comput. Sci. 44 (2004), pp. 1897-1902.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1897-1902
-
-
Gini, G.1
Craciun, M.V.2
König, C.3
Benfenati, E.4
-
26
-
-
0345381744
-
Modeling toxicity by using supervised Kohonen neural networks
-
P. Mazzatorta, M. Vracčko, A. Jezierska, and E. Benfenati, Modeling toxicity by using supervised Kohonen neural networks, J. Chem. Inf. Comput. Sci. 43 (2003), pp. 485-492.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 485-492
-
-
Mazzatorta, P.1
Vracčko, M.2
Jezierska, A.3
Benfenati, E.4
-
27
-
-
3242697755
-
Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow
-
S.P. Niculescu, A. Atkinson, G. Hammond, and M. Lewis, Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow, SAR QSAR Environ. Res. 15 (2004), pp. 293-309.
-
(2004)
SAR QSAR Environ Res
, vol.15
, pp. 293-309
-
-
Niculescu, S.P.1
Atkinson, A.2
Hammond, G.3
Lewis, M.4
-
29
-
-
0034740222
-
Drug design by machine learning: Support vector machines for pharmaceutical data analysis
-
R. Burbidge, M. Trotter, B. Buxton, and S. Holden, Drug design by machine learning: Support vector machines for pharmaceutical data analysis, Comput. Chem. 26 (2001), pp. 5-14.
-
(2001)
Comput. Chem.
, vol.26
, pp. 5-14
-
-
Burbidge, R.1
Trotter, M.2
Buxton, B.3
Holden, S.4
-
30
-
-
58149291856
-
In silico prediction of mitochondrial toxicity by using GA-CG-SVM approach
-
H. Zhang, Q.Y. Chen, M.L. Xiang, C.Y. Ma, Q. Huang, and S.Y. Yang, In silico prediction of mitochondrial toxicity by using GA-CG-SVM approach, Toxicol. Vitro 23 (2009), pp. 134-140.
-
(2009)
Toxicol. Vitro
, vol.23
, pp. 134-140
-
-
Zhang, H.1
Chen, Q.Y.2
Xiang, M.L.3
Ma, C.Y.4
Huang, Q.5
Yang, S.Y.6
-
31
-
-
58349107243
-
Support vector machine with genetic algorithm for forecasting of key-gas ratios in oil-immersed transformer
-
S. Feiwei, C. Liuliang, and Y. Miaobin, Support vector machine with genetic algorithm for forecasting of key-gas ratios in oil-immersed transformer, Expert Syst. Appl. 36 (2009), pp. 6326-6331.
-
(2009)
Expert Syst Appl
, vol.36
, pp. 6326-6331
-
-
Feiwei, S.1
Liuliang, C.2
Miaobin, Y.3
-
33
-
-
0030981036
-
Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas)
-
C.L. Russom, S.P. Bradbury, S.J. Broderius, D.E. Hammermeister, and R.A. Drummond, Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas), Environ. Toxicol. Chem. 16 (1997), pp. 948-967.
-
(1997)
Environ. Toxicol Chem.
, vol.16
, pp. 948-967
-
-
Russom, C.L.1
Bradbury, S.P.2
Broderius, S.J.3
Hammermeister, D.E.4
Drummond, R.A.5
-
34
-
-
85195098297
-
-
Semichem, Inc. Shawnee, KS 66216
-
AMPAC, Semichem, Inc., Shawnee, KS 66216.
-
AMPAC
-
-
-
36
-
-
77956334858
-
-
Accelrys Software Inc. San Diego, CA 92121
-
Accelrys Discovery Studio, Accelrys Software Inc., San Diego, CA 92121.
-
Accelrys Discovery Studio
-
-
-
37
-
-
84894887900
-
Computer aided design of experiments
-
R.W. Kennard and L.A. Stone, Computer aided design of experiments, Technometrics 11 (1969), pp. 137-148.
-
(1969)
Technometrics
, vol.11
, pp. 137-148
-
-
Kennard, R.W.1
Stone, L.A.2
-
38
-
-
0029974348
-
Artificial neural networks in classification of NIR spectral data: Design of the training set
-
W. Wu, B. Walczak, D.L. Massart, S. Heuerding, F. Erni, I.R. Last, and K.A. Prebble, Artificial neural networks in classification of NIR spectral data: Design of the training set, Chemom. Intell. Lab. Syst. 33 (1996), pp. 35-46.
-
(1996)
Chemom. Intell. Lab. Syst.
, vol.33
, pp. 35-46
-
-
Wu, W.1
Walczak, B.2
Massart, D.L.3
Heuerding, S.4
Erni, F.5
Last, I.R.6
Prebble, K.A.7
-
43
-
-
0003629544
-
-
Semichem and the University of Florida, Shawnee
-
A.R. Katritzky, V.S. Lobanov, and M. Karelson, CODESSA Reference Manual, Version 2.0, Semichem and the University of Florida, Shawnee, 1995-1997.
-
(1995)
CODESSA Reference Manual, Version 2.0
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
44
-
-
0026785215
-
Classifying environmental pollutants. 1: Structure-activity relationships for prediction of aquatic toxicity
-
H.J.M. Verhaar, C.J. van Leeuwen, and J.L.M. Hermens, Classifying environmental pollutants. 1: Structure-activity relationships for prediction of aquatic toxicity, Chemosphere 25 (1992), pp. 471-491.
-
(1992)
Chemosphere
, vol.25
, pp. 471-491
-
-
Verhaar, H.J.M.1
van Leeuwen, C.J.2
Hermens, J.L.M.3
-
45
-
-
0019517032
-
Quantitative structure-activity relationships in fish toxicity studies Part I: Tionship For 50 Industrial Pollutants
-
H. Könemann, Quantitative structure-activity relationships in fish toxicity studies. Part I: tionship for 50 industrial pollutants, Toxicology 19 (1981), pp. 209-221.
-
(1981)
Toxicology
, vol.19
, pp. 209-221
-
-
Könemann, H.1
-
46
-
-
0020971444
-
Structure-toxicity relationships for the fathead minnow, Pimephales promelas: Narcotic industrial chemicals
-
G.D. Veith, D.J. Call, and L.T. Brooke, Structure-toxicity relationships for the fathead minnow, Pimephales promelas: Narcotic industrial chemicals, Can. J. Fish. Aquat. Sci. 40 (1983), pp. 743-748.
-
(1983)
Can. J. Fish. Aquat. Sci.
, vol.40
, pp. 743-748
-
-
Veith, G.D.1
Call, D.J.2
Brooke, L.T.3
-
47
-
-
0025003750
-
Electrophiles and acute toxicity to fish, Environ
-
J.L.M. Hermens, Electrophiles and acute toxicity to fish, Environ. Health Perspect. 87 (1990), pp. 219-225.
-
(1990)
Health Perspect
, vol.87
, pp. 219-225
-
-
Hermens, J.L.M.1
-
48
-
-
33746931581
-
On outliers and activity cliffs-why QSAR often disappoints
-
G.M. Maggiora, On outliers and activity cliffs-why QSAR often disappoints, J. Chem. Inf. Model. 46 (2006), p. 1535.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1535
-
-
Maggiora, G.M.1
|