-
1
-
-
33646494836
-
Estimating biodegradation half-lives for use in chemical screening
-
Aronson D., Boethling R., Howard P., Stiteler W. Estimating biodegradation half-lives for use in chemical screening. Chemosphere 2006, 63:1953-1960.
-
(2006)
Chemosphere
, vol.63
, pp. 1953-1960
-
-
Aronson, D.1
Boethling, R.2
Howard, P.3
Stiteler, W.4
-
2
-
-
0034564603
-
Artificial neural networks: fundamentals, computing, design, and application
-
Basheer I.A., Hajmeer M. Artificial neural networks: fundamentals, computing, design, and application. J Microbiol Meth 2000, 43:3-31.
-
(2000)
J Microbiol Meth
, vol.43
, pp. 3-31
-
-
Basheer, I.A.1
Hajmeer, M.2
-
3
-
-
0028929479
-
Factors in intermedia extrapolation in biodegradability assessment
-
Boethling R.S., Howard P.H., Beauman A.J., Lanosche M.E. Factors in intermedia extrapolation in biodegradability assessment. Chemosphere 1995, 30:741-752.
-
(1995)
Chemosphere
, vol.30
, pp. 741-752
-
-
Boethling, R.S.1
Howard, P.H.2
Beauman, A.J.3
Lanosche, M.E.4
-
4
-
-
4644255502
-
Finding and estimating chemical property data for environmental assessment
-
Boethling R.S., Howard P.H., Meylan W.M. Finding and estimating chemical property data for environmental assessment. Environ Toxicol Chem 2004, 23:2290-2308.
-
(2004)
Environ Toxicol Chem
, vol.23
, pp. 2290-2308
-
-
Boethling, R.S.1
Howard, P.H.2
Meylan, W.M.3
-
5
-
-
0003824604
-
-
RIVM, Bilthoven, The Netherlands
-
Brandes L.J., den Hollander H., van de Meent D. SimpleBox 2.0: a nested multimedia fate model for evaluating the environmental fate of chemicals 1996, 156. RIVM, Bilthoven, The Netherlands.
-
(1996)
SimpleBox 2.0: a nested multimedia fate model for evaluating the environmental fate of chemicals
, pp. 156
-
-
Brandes, L.J.1
den Hollander, H.2
van de Meent, D.3
-
6
-
-
84962440885
-
Theory and range of modern semiempirical molecular orbital methods
-
Bredow T., Jug K. Theory and range of modern semiempirical molecular orbital methods. Theor Chim Acta 2005, 113:1-14.
-
(2005)
Theor Chim Acta
, vol.113
, pp. 1-14
-
-
Bredow, T.1
Jug, K.2
-
7
-
-
0242628345
-
Expanding the applicability of multimedia fate models to polar organic chemicals
-
Breivik K., Wania F. Expanding the applicability of multimedia fate models to polar organic chemicals. Environ Sci Technol 2003, 37:4934-4943.
-
(2003)
Environ Sci Technol
, vol.37
, pp. 4934-4943
-
-
Breivik, K.1
Wania, F.2
-
8
-
-
0346816638
-
Primary sources of selected POPs: regional and global scale emission inventories
-
Breivik K., Alcock R., Li Y.-F., Bailey R.E., Fiedler H., Pacyna J.M. Primary sources of selected POPs: regional and global scale emission inventories. Environ Pollut 2004, 128:3-16.
-
(2004)
Environ Pollut
, vol.128
, pp. 3-16
-
-
Breivik, K.1
Alcock, R.2
Li, Y.-F.3
Bailey, R.E.4
Fiedler, H.5
Pacyna, J.M.6
-
9
-
-
33751211845
-
Atmospheric emissions of some POPs in Europe: a discussion of existing inventories and data needs
-
Breivik K., Vestreng V., Rozovskaya O., Pacyna J.M. Atmospheric emissions of some POPs in Europe: a discussion of existing inventories and data needs. Environ Sci Policy 2006, 9:663-674.
-
(2006)
Environ Sci Policy
, vol.9
, pp. 663-674
-
-
Breivik, K.1
Vestreng, V.2
Rozovskaya, O.3
Pacyna, J.M.4
-
10
-
-
33646227651
-
Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE
-
Brüggemann R., Restrepo G., Voigt K. Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE. J Chem Inf Model 2006, 46:894-902.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 894-902
-
-
Brüggemann, R.1
Restrepo, G.2
Voigt, K.3
-
11
-
-
65249115333
-
Toward novel universal descriptors: charge fingerprints
-
Burden F.R., Polley M.J., Winkler D.A. Toward novel universal descriptors: charge fingerprints. J Chem Inf Model 2009, 49:710-715.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 710-715
-
-
Burden, F.R.1
Polley, M.J.2
Winkler, D.A.3
-
12
-
-
0345548661
-
Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
-
Byvatov E., Fechner U., Sadowski J., Schneider G. Comparison of support vector machine and artificial neural network systems for drug/nondrug classification. J Chem Inf Comput Sci 2003, 43:1882-1889.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1882-1889
-
-
Byvatov, E.1
Fechner, U.2
Sadowski, J.3
Schneider, G.4
-
13
-
-
2942552326
-
Incorporating Monte Carlo analysis into multimedia environmental fate models
-
Citra M.J. Incorporating Monte Carlo analysis into multimedia environmental fate models. Environ Toxicol Chem 2004, 23:1629-1633.
-
(2004)
Environ Toxicol Chem
, vol.23
, pp. 1629-1633
-
-
Citra, M.J.1
-
15
-
-
0036535497
-
Multimedia environmental distribution of toxics (Mend-Tox). I: hybrid compartmental-spatial modeling framework
-
Cohen Y., Cooter E.J. Multimedia environmental distribution of toxics (Mend-Tox). I: hybrid compartmental-spatial modeling framework. Pract Period Hazard Toxic Radioact Waste Manage 2002, 6:70-86.
-
(2002)
Pract Period Hazard Toxic Radioact Waste Manage
, vol.6
, pp. 70-86
-
-
Cohen, Y.1
Cooter, E.J.2
-
16
-
-
0036534438
-
Multimedia environmental distribution of toxics (Mend-Tox). II: software implementation and case studies
-
Cohen Y., Cooter E.J. Multimedia environmental distribution of toxics (Mend-Tox). II: software implementation and case studies. Pract Period Hazard Toxic Radioact Waste Manage 2002, 6:87-101.
-
(2002)
Pract Period Hazard Toxic Radioact Waste Manage
, vol.6
, pp. 87-101
-
-
Cohen, Y.1
Cooter, E.J.2
-
17
-
-
78649731527
-
-
European Commission. Technical guidance document on risk assessment, part III. Institute for Health and Consumer Protection, European Chemicals Bureau
-
European Commission. Technical guidance document on risk assessment, part III. Institute for Health and Consumer Protection, European Chemicals Bureau, 2003.
-
(2003)
-
-
-
19
-
-
0012959393
-
Use of QSARs in international decision-making frameworks to predict health effects of chemical substances
-
Cronin M.T., Walker J.D., Jaworska J.S., Comber M.H., Watts C.D., Worth A.P. Use of QSARs in international decision-making frameworks to predict health effects of chemical substances. Environ Health Perspect 2003, 111:1376-1390.
-
(2003)
Environ Health Perspect
, vol.111
, pp. 1376-1390
-
-
Cronin, M.T.1
Walker, J.D.2
Jaworska, J.S.3
Comber, M.H.4
Watts, C.D.5
Worth, A.P.6
-
21
-
-
18844370587
-
-
RIVM, Bilthoven, The Netherlands
-
den Hollander H.A., van Eijkeren J.C.H., van de Meent D. SimpleBox 3.0 2004, RIVM, Bilthoven, The Netherlands.
-
(2004)
SimpleBox 3.0
-
-
den Hollander, H.A.1
van Eijkeren, J.C.H.2
van de Meent, D.3
-
22
-
-
0037315310
-
A decade of research in environmental QSAR
-
Devillers J. A decade of research in environmental QSAR. SAR QSAR Environ Res 2003, 14:1-6.
-
(2003)
SAR QSAR Environ Res
, vol.14
, pp. 1-6
-
-
Devillers, J.1
-
24
-
-
84899013173
-
Support vector regression machines. Advances in neural information processing systems 9
-
MIT Press, Denver, CO, USA, Dec 2-5
-
Drucker H., Burges C.J.C., Kaufman L., Smola A., Vapnik V. Support vector regression machines. Advances in neural information processing systems 9. Proceedings of the 1996 conference 1997, 155-161. MIT Press, Denver, CO, USA, Dec 2-5.
-
(1997)
Proceedings of the 1996 conference
, pp. 155-161
-
-
Drucker, H.1
Burges, C.J.C.2
Kaufman, L.3
Smola, A.4
Vapnik, V.5
-
25
-
-
0035470284
-
Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation
-
Duca J.S., Hopfinger A.J. Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation. J Chem Inf Comput Sci 2001, 41:1367-1387.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1367-1387
-
-
Duca, J.S.1
Hopfinger, A.J.2
-
26
-
-
0035796886
-
Ecological risk assessment of multimedia hazardous air pollutants: estimating exposure and effects
-
Efroymson R.A., Murphy D.L. Ecological risk assessment of multimedia hazardous air pollutants: estimating exposure and effects. Sci Total Environ 2001, 274(1-3):219-230.
-
(2001)
Sci Total Environ
, vol.274
, Issue.1-3
, pp. 219-230
-
-
Efroymson, R.A.1
Murphy, D.L.2
-
27
-
-
0031963558
-
Chemical dynamics of persistent organic pollutants: a sensitivity analysis relating soil concentration levels to atmospheric emissions
-
Eisenberg J.N.S., Bennett D.H., McKone T.E. Chemical dynamics of persistent organic pollutants: a sensitivity analysis relating soil concentration levels to atmospheric emissions. Environ Sci Technol 1998, 32:115-123.
-
(1998)
Environ Sci Technol
, vol.32
, pp. 115-123
-
-
Eisenberg, J.N.S.1
Bennett, D.H.2
McKone, T.E.3
-
28
-
-
20144389179
-
Comparing estimates of persistence and long-range transport potential among multimedia models
-
Fenner K., Scheringer M., Macleod M., Matthies M., McKone T., Stroebe M., et al. Comparing estimates of persistence and long-range transport potential among multimedia models. Environ Sci Technol 2005, 39:1932-1942.
-
(2005)
Environ Sci Technol
, vol.39
, pp. 1932-1942
-
-
Fenner, K.1
Scheringer, M.2
Macleod, M.3
Matthies, M.4
McKone, T.5
Stroebe, M.6
-
29
-
-
46749087028
-
Directions in QSAR modeling for regulatory uses in OECD member countries, EU Russia
-
Fjodorova N., Novich M., Vrachko M., Smirnov V., Kharchevnikova N., Zholdakova Z., et al. Directions in QSAR modeling for regulatory uses in OECD member countries, EU Russia. J Environ Sci Health Pt C Environ Carcinog Ecotoxicol Rev 2008, 26:201-236.
-
(2008)
J Environ Sci Health Pt C Environ Carcinog Ecotoxicol Rev
, vol.26
, pp. 201-236
-
-
Fjodorova, N.1
Novich, M.2
Vrachko, M.3
Smirnov, V.4
Kharchevnikova, N.5
Zholdakova, Z.6
-
30
-
-
78649732664
-
-
BioSciences Group, Fujitsu Computer Systems, Beaverton
-
Fujitsu BGo CAChe software 2004, BioSciences Group, Fujitsu Computer Systems, Beaverton.
-
(2004)
CAChe software
-
-
Fujitsu, B.1
-
31
-
-
33644935398
-
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
-
Furusjö E., Svenson A., Rahmberg M., Andersson M. The importance of outlier detection and training set selection for reliable environmental QSAR predictions. Chemosphere 2006, 63:99-108.
-
(2006)
Chemosphere
, vol.63
, pp. 99-108
-
-
Furusjö, E.1
Svenson, A.2
Rahmberg, M.3
Andersson, M.4
-
32
-
-
33746070043
-
SVRC-QSPR model for predicting saturated vapor pressures of pure fluids
-
Godavarthy S.S., Robinson J.R.L., Gasem K.A.M. SVRC-QSPR model for predicting saturated vapor pressures of pure fluids. Fluid Phase Equilib 2006, 246:39-51.
-
(2006)
Fluid Phase Equilib
, vol.246
, pp. 39-51
-
-
Godavarthy, S.S.1
Robinson, J.R.L.2
Gasem, K.A.M.3
-
34
-
-
78649722519
-
-
Hall MA. Correlation-based Feature Selection for Machine Learning. Department of Computer Science. Ph.D. thesis. The University of Waikato, Hamilton, New Zealand
-
Hall MA. Correlation-based Feature Selection for Machine Learning. Department of Computer Science. Ph.D. thesis. The University of Waikato, Hamilton, New Zealand, 1999.
-
(1999)
-
-
-
35
-
-
0003982435
-
-
Lewis Publishers, Boca Ratón
-
Howard P.H., Boethling R.S., Jarvis W.F., Meylan W.M., Michalenko E.M. Handbook of environmental degradation rates 1991, Lewis Publishers, Boca Ratón.
-
(1991)
Handbook of environmental degradation rates
-
-
Howard, P.H.1
Boethling, R.S.2
Jarvis, W.F.3
Meylan, W.M.4
Michalenko, E.M.5
-
36
-
-
0036793297
-
From narcosis to hyperspace: the history of QSAR
-
Hugo K. From narcosis to hyperspace: the history of QSAR. Quant Struct Act Relat 2002, 21:348-356.
-
(2002)
Quant Struct Act Relat
, vol.21
, pp. 348-356
-
-
Hugo, K.1
-
37
-
-
39449135396
-
The trouble with QSAR (or how i learned to stop worrying and embrace fallacy)
-
Johnson S.R. The trouble with QSAR (or how i learned to stop worrying and embrace fallacy). J Chem Inf Model 2008, 48:25-26.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 25-26
-
-
Johnson, S.R.1
-
39
-
-
0002516003
-
Basic considerations about trace constituents in the atmosphere is related to the fate of global pollutants
-
Wiley-Interscience, New York, Part I, I.H. Suffet (Ed.) Fate of pollutants in the air and water environment
-
Junge C.E. Basic considerations about trace constituents in the atmosphere is related to the fate of global pollutants. Advances in Environmental Science and Technology 1977, vol. 8. Wiley-Interscience, New York, Part I. I.H. Suffet (Ed.).
-
(1977)
Advances in Environmental Science and Technology
, vol.8
-
-
Junge, C.E.1
-
40
-
-
0034947720
-
Evaluation and comparison of multimedia mass balance models of chemical fate: application of EUSES and ChemCAN to 68 chemicals in Japan
-
Kawamoto K., MacLeod M., Mackay D. Evaluation and comparison of multimedia mass balance models of chemical fate: application of EUSES and ChemCAN to 68 chemicals in Japan. Chemosphere 2001, 44:599-612.
-
(2001)
Chemosphere
, vol.44
, pp. 599-612
-
-
Kawamoto, K.1
MacLeod, M.2
Mackay, D.3
-
43
-
-
0030270228
-
Engineering applications of the self-organizing map
-
Kohonen T., Oja E., Simula O., Visa A., Kangas J. Engineering applications of the self-organizing map. Proc IEEE 1996, 84(10):1358-1384.
-
(1996)
Proc IEEE
, vol.84
, Issue.10
, pp. 1358-1384
-
-
Kohonen, T.1
Oja, E.2
Simula, O.3
Visa, A.4
Kangas, J.5
-
44
-
-
0343247723
-
Error propagation in fucacity level-III models in the case of uncertain physicochemical properties
-
Kühne R., Breitkopf C., Schüürmann G. Error propagation in fucacity level-III models in the case of uncertain physicochemical properties. Environ Toxicol Chem 1997, 16:2067-2069.
-
(1997)
Environ Toxicol Chem
, vol.16
, pp. 2067-2069
-
-
Kühne, R.1
Breitkopf, C.2
Schüürmann, G.3
-
45
-
-
34250674562
-
Estimation of compartmental half-lives of organic compounds-structural similarity versus EPI-suite
-
Kühne R., Ebert R.-U., Schüürmann G. Estimation of compartmental half-lives of organic compounds-structural similarity versus EPI-suite. QSAR Comb Sci 2007, 26:542-549.
-
(2007)
QSAR Comb Sci
, vol.26
, pp. 542-549
-
-
Kühne, R.1
Ebert, R.-U.2
Schüürmann, G.3
-
46
-
-
73349083976
-
Chemical domain of QSAR models form atom-centered fragments
-
Kühne R., Ebert R.U., Schüürmann G. Chemical domain of QSAR models form atom-centered fragments. J Chem Inf Model 2009, 49:2660-2669.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 2660-2669
-
-
Kühne, R.1
Ebert, R.U.2
Schüürmann, G.3
-
47
-
-
35348891404
-
Global fate of POPs: current and future research directions
-
Lohmann R., Breivik K., Dachs J., Muir D. Global fate of POPs: current and future research directions. Environ Pollut 2007, 150:150-165.
-
(2007)
Environ Pollut
, vol.150
, pp. 150-165
-
-
Lohmann, R.1
Breivik, K.2
Dachs, J.3
Muir, D.4
-
49
-
-
0037315359
-
A perspective on environmental models and QSARs
-
Mackay D., Webster E. A perspective on environmental models and QSARs. SAR QSAR Environ Res 2003, 14:7-16.
-
(2003)
SAR QSAR Environ Res
, vol.14
, pp. 7-16
-
-
Mackay, D.1
Webster, E.2
-
50
-
-
29344443998
-
Environmental persistence of chemicals
-
Mackay D., Webster E. Environmental persistence of chemicals. Environ Sci Pollut Res 2006, 13:43-49.
-
(2006)
Environ Sci Pollut Res
, vol.13
, pp. 43-49
-
-
Mackay, D.1
Webster, E.2
-
52
-
-
0038176177
-
The role of QSARs and fate models in chemical hazard and risk assessment
-
Mackay D., Hubbarde J., Webster E. The role of QSARs and fate models in chemical hazard and risk assessment. QSAR Comb Sci 2003, 22:106-112.
-
(2003)
QSAR Comb Sci
, vol.22
, pp. 106-112
-
-
Mackay, D.1
Hubbarde, J.2
Webster, E.3
-
53
-
-
78649759206
-
-
Quantitative structure fate relationships for multimedia environmental analysis. Ph.D. thesis. Universitat Rovira i Virgili, Tarragona, Spain
-
Martínez I, Quantitative structure fate relationships for multimedia environmental analysis. Ph.D. thesis. Universitat Rovira i Virgili, Tarragona, Spain, 2010.
-
(2010)
-
-
Martínez, I.1
-
54
-
-
33749558210
-
YALE: rapid prototyping for complex data mining tasks
-
ACM, Philadelphia, PA, USA, L. Ungar, M. Craven, D. Gunopulos, T. Eliassi-Rad (Eds.)
-
Mierswa I., Wurst M., Klinkenberg R., Scholz M., Euler T. YALE: rapid prototyping for complex data mining tasks. Proceedings of the 12th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining (KDD-06) 2006, 935-940. ACM, Philadelphia, PA, USA. L. Ungar, M. Craven, D. Gunopulos, T. Eliassi-Rad (Eds.).
-
(2006)
Proceedings of the 12th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining (KDD-06)
, pp. 935-940
-
-
Mierswa, I.1
Wurst, M.2
Klinkenberg, R.3
Scholz, M.4
Euler, T.5
-
55
-
-
33846096494
-
QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach
-
Modarresi H., Modarress H., Dearden J.C. QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach. Chemosphere 2007, 66:2067-2076.
-
(2007)
Chemosphere
, vol.66
, pp. 2067-2076
-
-
Modarresi, H.1
Modarress, H.2
Dearden, J.C.3
-
56
-
-
1042265247
-
Approaches to measure chemical similarity-a review
-
Nikolova N., Jaworska J. Approaches to measure chemical similarity-a review. QSAR Comb Sci 2003, 22:1006-1026.
-
(2003)
QSAR Comb Sci
, vol.22
, pp. 1006-1026
-
-
Nikolova, N.1
Jaworska, J.2
-
57
-
-
78649759998
-
-
NITE, National Institute of Technology and Evaluation
-
Chemical risk information platform (CHRIP) 2006, NITE, National Institute of Technology and Evaluation.
-
(2006)
Chemical risk information platform (CHRIP)
-
-
-
58
-
-
35148898451
-
Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models
-
OECD
-
Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models. OECD Series on Testing and Assessment 2007, 69. OECD.
-
(2007)
OECD Series on Testing and Assessment
, vol.69
-
-
-
59
-
-
0000325341
-
On lines and planes of closest fit to systems of points in space
-
Pearson K. On lines and planes of closest fit to systems of points in space. Phil Mag 1901, 2:559-572.
-
(1901)
Phil Mag
, vol.2
, pp. 559-572
-
-
Pearson, K.1
-
60
-
-
0035827381
-
Evidence for substantial variations of atmospheric hydroxyl radicals in the past two decades
-
Prinn R.G., Huang J., Weiss R.F., Cunnold D.M., Fraser P.J., Simmonds P.G., et al. Evidence for substantial variations of atmospheric hydroxyl radicals in the past two decades. Science 2001, 292:1882-1888.
-
(2001)
Science
, vol.292
, pp. 1882-1888
-
-
Prinn, R.G.1
Huang, J.2
Weiss, R.F.3
Cunnold, D.M.4
Fraser, P.J.5
Simmonds, P.G.6
-
61
-
-
0035967915
-
A review of structure-based biodegradation estimation methods
-
Raymond J.W., Rogers T.N., Shonnard D.R., Kline A.A. A review of structure-based biodegradation estimation methods. J Hazard Mater 2001, 84:189-215.
-
(2001)
J Hazard Mater
, vol.84
, pp. 189-215
-
-
Raymond, J.W.1
Rogers, T.N.2
Shonnard, D.R.3
Kline, A.A.4
-
62
-
-
35748932917
-
A review of feature selection techniques in bioinformatics
-
Saeys Y., Inza I., Larranaga P. A review of feature selection techniques in bioinformatics. Bioinformatics 2007, 23:2507-2517.
-
(2007)
Bioinformatics
, vol.23
, pp. 2507-2517
-
-
Saeys, Y.1
Inza, I.2
Larranaga, P.3
-
63
-
-
35748984950
-
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
-
Schroeter T., Schwaighofer A., Mika S., Ter Laak A., Suelzle D., Ganzer U., et al. Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules. J Comput Aided Mol Des 2007, 21:651-664.
-
(2007)
J Comput Aided Mol Des
, vol.21
, pp. 651-664
-
-
Schroeter, T.1
Schwaighofer, A.2
Mika, S.3
Ter Laak, A.4
Suelzle, D.5
Ganzer, U.6
-
64
-
-
57549095014
-
External validation and prediction employing the predictive squared correlation coefficient-test set activity mean vs training set activity mean
-
Schüürmann G., Ebert R.-U., Chen J., Wang B., Kuühne R. External validation and prediction employing the predictive squared correlation coefficient-test set activity mean vs training set activity mean. J Chem Inf Model 2008, 48:2140-2145.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 2140-2145
-
-
Schüürmann, G.1
Ebert, R.-U.2
Chen, J.3
Wang, B.4
Kuühne, R.5
-
66
-
-
5544240592
-
4D-Fingerprints, Universal QSAR and QSPR Descriptors
-
Senese C.L., Duca J., Pan D., Hopfinger A.J., Tseng Y.J. 4D-Fingerprints, Universal QSAR and QSPR Descriptors. J Chem Inf Comput Sci 2004, 44:1526-1539.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1526-1539
-
-
Senese, C.L.1
Duca, J.2
Pan, D.3
Hopfinger, A.J.4
Tseng, Y.J.5
-
67
-
-
78649725287
-
-
SRC. Interactive PhysProp Database Demo. Syracuse Research Corporation.SRC. EPI Suite v4.00. SRC
-
SRC. Interactive PhysProp Database Demo. Syracuse Research Corporation.SRC. EPI Suite v4.00. SRC, 2008.
-
(2008)
-
-
-
68
-
-
0042416598
-
In silico ADME/Tox: why models fail
-
Stouch T.R., Kenyon J.R., Johnson S.R., Chen X.-Q., Doweyko A., Li Y. In silico ADME/Tox: why models fail. J Comput Aided Mol Des 2003, 17:83-92.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 83-92
-
-
Stouch, T.R.1
Kenyon, J.R.2
Johnson, S.R.3
Chen, X.-Q.4
Doweyko, A.5
Li, Y.6
-
70
-
-
0043235835
-
Prediction of physicochemical properties based on neural network modelling
-
Taskinen J., Yliruusi J. Prediction of physicochemical properties based on neural network modelling. Adv Drug Deliv Rev 2003, 55:1163-1183.
-
(2003)
Adv Drug Deliv Rev
, vol.55
, pp. 1163-1183
-
-
Taskinen, J.1
Yliruusi, J.2
-
71
-
-
84930472725
-
The U.S. experience in promoting sustainable chemistry
-
Tickner J., Geiser K., Coffin M. The U.S. experience in promoting sustainable chemistry. Environ Sci Pollut Res 2005, 12:115-123.
-
(2005)
Environ Sci Pollut Res
, vol.12
, pp. 115-123
-
-
Tickner, J.1
Geiser, K.2
Coffin, M.3
-
73
-
-
0344497096
-
BETR-World: a geographically explicit model of chemical fate: application to transport of [alpha]-HCH to the Arctic
-
Toose L., Woodfine D.G., MacLeod M., Mackay D., Gouin J. BETR-World: a geographically explicit model of chemical fate: application to transport of [alpha]-HCH to the Arctic. Environ Pollut 2004, 128:223-240.
-
(2004)
Environ Pollut
, vol.128
, pp. 223-240
-
-
Toose, L.1
Woodfine, D.G.2
MacLeod, M.3
Mackay, D.4
Gouin, J.5
-
74
-
-
77950593042
-
A scientific milestone
-
Toussant M. A scientific milestone. Chem Eng News 2009, 87:3.
-
(2009)
Chem Eng News
, vol.87
, pp. 3
-
-
Toussant, M.1
-
75
-
-
78649755895
-
-
U.S. EPA, Persistence, bioaccumulative and toxic (PBT) profiler, Washington DC
-
U.S. EPA Office of pollution prevention and toxics 2001, U.S. EPA, Persistence, bioaccumulative and toxic (PBT) profiler, Washington DC. http://www.epa.gov/oppt/sf/tools/pbtprofiler.htm.
-
(2001)
U.S. EPA Office of pollution prevention and toxics
-
-
-
79
-
-
0036780044
-
Global Government applications of analogues, SARs and QSARs to predict aquatic toxicity, chemical or physical properties, environmental fate parameters and health effects of organic chemicals
-
Walker J.D., Carlsen L., Hulzebos E., Simon-Hettich B. Global Government applications of analogues, SARs and QSARs to predict aquatic toxicity, chemical or physical properties, environmental fate parameters and health effects of organic chemicals. SAR QSAR Environ Res 2002, 13:607-616.
-
(2002)
SAR QSAR Environ Res
, vol.13
, pp. 607-616
-
-
Walker, J.D.1
Carlsen, L.2
Hulzebos, E.3
Simon-Hettich, B.4
-
80
-
-
42749092988
-
The importance of the domain of applicability in QSAR modeling
-
Weaver S., Gleeson M.P. The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 2008, 26:1315-1326.
-
(2008)
J Mol Graph Model
, vol.26
, pp. 1315-1326
-
-
Weaver, S.1
Gleeson, M.P.2
-
81
-
-
1842687453
-
Regional differences in chemical fate model outcome
-
Webster E., Mackay D., Di Guardo A., Kane D., Woodfine D. Regional differences in chemical fate model outcome. Chemosphere 2004, 55:1361-1376.
-
(2004)
Chemosphere
, vol.55
, pp. 1361-1376
-
-
Webster, E.1
Mackay, D.2
Di Guardo, A.3
Kane, D.4
Woodfine, D.5
-
82
-
-
0023965741
-
A chemical language and information system. 1. Introduction to methodology and encoding rules
-
Weininger D. A chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988, 28:31-36.
-
(1988)
J Chem Inf Comput Sci
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
84
-
-
33847068743
-
The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
-
Worth A.P., Bassan A., De Bruijn J., Saliner A.G., Netzeva T., Patlewicz G., et al. The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods. QSAR Environ Res 2007, 18:111-125.
-
(2007)
QSAR Environ Res
, vol.18
, pp. 111-125
-
-
Worth, A.P.1
Bassan, A.2
De Bruijn, J.3
Saliner, A.G.4
Netzeva, T.5
Patlewicz, G.6
-
85
-
-
33845462550
-
Support vector machines: a recent method for classification in chemometrics
-
Xu Y., Zomer S., Brereton R.G. Support vector machines: a recent method for classification in chemometrics. Crit Rev Anal Chem 2006, 36:177-188.
-
(2006)
Crit Rev Anal Chem
, vol.36
, pp. 177-188
-
-
Xu, Y.1
Zomer, S.2
Brereton, R.G.3
-
86
-
-
0035273271
-
Neural network based temperature-dependent quantitative structure property relations (QSPRs) for predicting vapor pressure of hydrocarbons
-
Yaffe D., Cohen Y. Neural network based temperature-dependent quantitative structure property relations (QSPRs) for predicting vapor pressure of hydrocarbons. J Chem Inf Comput Sci 2001, 41:463-477.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 463-477
-
-
Yaffe, D.1
Cohen, Y.2
-
87
-
-
0035470294
-
A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds
-
Yaffe D., Cohen Y., Espinosa G., Arenas A., Giralt F. A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds. J Chem Inf Comput Sci 2001, 41:1177-1207.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1177-1207
-
-
Yaffe, D.1
Cohen, Y.2
Espinosa, G.3
Arenas, A.4
Giralt, F.5
-
88
-
-
0036489454
-
Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds
-
Yaffe D., Cohen Y., Espinosa G., Arenas A., Giralt F. Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds. J Chem Inf Model 2002, 42:162-183.
-
(2002)
J Chem Inf Model
, vol.42
, pp. 162-183
-
-
Yaffe, D.1
Cohen, Y.2
Espinosa, G.3
Arenas, A.4
Giralt, F.5
-
89
-
-
0037266490
-
A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's Law constant of organic compounds
-
Yaffe D., Cohen Y., Espinosa G., Giralt F., Arenas A. A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's Law constant of organic compounds. J Chem Inf Comput Sci 2003, 43:85-112.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 85-112
-
-
Yaffe, D.1
Cohen, Y.2
Espinosa, G.3
Giralt, F.4
Arenas, A.5
-
90
-
-
33644958205
-
Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships
-
Zukowska B., Breivik K., Wania F. Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships. Sci Total Environ 2006, 359:177-187.
-
(2006)
Sci Total Environ
, vol.359
, pp. 177-187
-
-
Zukowska, B.1
Breivik, K.2
Wania, F.3
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