-
1
-
-
9544252937
-
Research needs for the risk assessment of health and environmental effects of endocrine disruptors: A report of the U.S. EPA sponsored workshop
-
Kavlock, R. J., Daston, G. P., DeRosa, C., Fenner-Crisp, P., Gray, L. E., Kaattari, S., Lucier, G., Luster, M., Mac, M. J., Maczka, C., Miller, R., Moore, J., Rolland, R., Scott, G., Sheehan, D. M., Sinks, T., and Tilson, H. A. (1996) Research needs for the risk assessment of health and environmental effects of endocrine disruptors: a report of the U.S. EPA sponsored workshop. Environ. Health Perspect. 104, 715-740.
-
(1996)
Environ. Health Perspect.
, vol.104
, pp. 715-740
-
-
Kavlock, R.J.1
Daston, G.P.2
DeRosa, C.3
Fenner-Crisp, P.4
Gray, L.E.5
Kaattari, S.6
Lucier, G.7
Luster, M.8
Mac, M.J.9
Maczka, C.10
Miller, R.11
Moore, J.12
Rolland, R.13
Scott, G.14
Sheehan, D.M.15
Sinks, T.16
Tilson, H.A.17
-
2
-
-
0028832564
-
Environmental estrogens: Health implications for humans and wildlife
-
Colborn, T. (1995) Environmental estrogens: health implications for humans and wildlife. Environ. Health Perspect. 103, 135-136.
-
(1995)
Environ. Health Perspect.
, vol.103
, pp. 135-136
-
-
Colborn, T.1
-
3
-
-
0642284952
-
Molecular quantum similarity analysis of estrogenic activity
-
Saliner, A. G., Amat, L., Carbó-Dorca, R., Schultz, T. W., and Cronin, M. T. D. (2003) Molecular quantum similarity analysis of estrogenic activity. J. Chem. Inf. Comput. Sci. 43, 1166-1176.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1166-1176
-
-
Saliner, A.G.1
Amat, L.2
Carbó-Dorca, R.3
Schultz, T.W.4
Cronin, M.T.D.5
-
4
-
-
0036156262
-
Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts
-
Hong, H., Tong, W., Fang, H., Shi, L., Xie Q., Wu, J., Perkins, R., Walker, J. D., Branham, W., and Sheehan, D. M. (2002) Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts. Environ. Health Perspect. 110, 29-36.
-
(2002)
Environ. Health Perspect.
, vol.110
, pp. 29-36
-
-
Hong, H.1
Tong, W.2
Fang, H.3
Shi, L.4
Xie, Q.5
Wu, J.6
Perkins, R.7
Walker, J.D.8
Branham, W.9
Sheehan, D.M.10
-
5
-
-
0346504195
-
Workshop 1.2. Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: A perspective
-
Tong, W., Fang, H., Hong, H., Xie, Q., Perkins, R., Anson, J., and Sheehan, D. M. (2003) Workshop 1.2. Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: A perspective. Pure Appl. Chem. 75, 2375-2388.
-
(2003)
Pure Appl. Chem.
, vol.75
, pp. 2375-2388
-
-
Tong, W.1
Fang, H.2
Hong, H.3
Xie, Q.4
Perkins, R.5
Anson, J.6
Sheehan, D.M.7
-
6
-
-
33845238223
-
-
http://europa.eu.int/comm/environment/chemicals/reach.htm.
-
-
-
-
7
-
-
0023751431
-
Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D. III, Patterson, D. E., and Bunce, J. D. (1988) Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer III, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
8
-
-
0028063420
-
Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives
-
Gantchev, T. G., Ali, H., and van Lier, J. E. (1994) Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives. J. Med. Chem. 37, 4164-4176.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 4164-4176
-
-
Gantchev, T.G.1
Ali, H.2
Van Lier, J.E.3
-
9
-
-
0029852499
-
Ligand-based identification of environmental estrogens
-
Waller, C. L., Oprea, T. I., Chae, K., Park, H.-K., Korach, K. S., Laws, S. C., Wiese, T. E., Kelce, W. R., and Gray, L. E. Jr. (1996) Ligand-based identification of environmental estrogens. Chem. Res. Toxicol. 9, 1240-1248.
-
(1996)
Chem. Res. Toxicol.
, vol.9
, pp. 1240-1248
-
-
Waller, C.L.1
Oprea, T.I.2
Chae, K.3
Park, H.-K.4
Korach, K.S.5
Laws, S.C.6
Wiese, T.E.7
Kelce, W.R.8
Gray Jr., L.E.9
-
10
-
-
18044382708
-
QSAR models using a large diverse set of estrogens
-
Shi, L., Fang, H., Tong, W., Wu, J., Perkins, R., Blair, R. M., Branham, W. S., Dial, S. L., Moland, C. L., and Sheehan, D. M. (2001) QSAR models using a large diverse set of estrogens. J. Chem. Inf. Comput. Sci. 41, 186-195.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 186-195
-
-
Shi, L.1
Fang, H.2
Tong, W.3
Wu, J.4
Perkins, R.5
Blair, R.M.6
Branham, W.S.7
Dial, S.L.8
Moland, C.L.9
Sheehan, D.M.10
-
11
-
-
0038006580
-
QSAR Models of the in vitro estrogen activity of bisphenol a analogs
-
Colemana, K. P., Toscano, W. A., and Wiese, T. E. (2003) QSAR Models of the in vitro estrogen activity of bisphenol A analogs. QSAR Comb. Sci. 22, 78-88.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 78-88
-
-
Colemana, K.P.1
Toscano, W.A.2
Wiese, T.E.3
-
12
-
-
0346318489
-
Spectroscopic QSAR methods and self-organizing molecular field analysis for relating molecular structure and estrogenic activity
-
Asikainen, A., Ruuskanen, J., and Tuppurainen, K. (2003) Spectroscopic QSAR methods and self-organizing molecular field analysis for relating molecular structure and estrogenic activity. J. Chem. Inf. Comput. Sci. 43, 1974-1981.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1974-1981
-
-
Asikainen, A.1
Ruuskanen, J.2
Tuppurainen, K.3
-
13
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbour principle
-
Zheng, W., and Tropsha, A. (2000) Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbour principle. J. Chem. Inf. Comput. Sci. 40, 185-194.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
-
14
-
-
10844219583
-
Consensus kNN QSAR: A versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands
-
Asikainen, A., Ruuskanen, J., and Tuppurainen, K. (2004) Consensus kNN QSAR: A versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands. Environ. Sci. Technol. 38, 6724-6729.
-
(2004)
Environ. Sci. Technol.
, vol.38
, pp. 6724-6729
-
-
Asikainen, A.1
Ruuskanen, J.2
Tuppurainen, K.3
-
15
-
-
0034525472
-
A computationally based identification algorithm for estrogen receptor ligands: Part 1. Predicting hERα binding affinity
-
Bradbury, S., Kamenska, V., Schmieder, P., Ankley, G., and Mekenyan, O. (2000) A computationally based identification algorithm for estrogen receptor ligands: Part 1. Predicting hERα binding affinity. Toxicol. Sci. 58, 253-269.
-
(2000)
Toxicol. Sci.
, vol.58
, pp. 253-269
-
-
Bradbury, S.1
Kamenska, V.2
Schmieder, P.3
Ankley, G.4
Mekenyan, O.5
-
16
-
-
0036783199
-
Development and validation of an average mammalian estrogen receptor-based QSAR model
-
Mekenyan, O., Kamenska, V., Serafimova, R., Poellinger, L., Brouwer, A., and Walker, J. (2002) Development and validation of an average mammalian estrogen receptor-based QSAR model. SAR QSAR Environ. Res. 13, 579-595.
-
(2002)
SAR QSAR Environ. Res.
, vol.13
, pp. 579-595
-
-
Mekenyan, O.1
Kamenska, V.2
Serafimova, R.3
Poellinger, L.4
Brouwer, A.5
Walker, J.6
-
17
-
-
26944451315
-
MTD-PLS: A PLS variant of the minimal topologic difference method. III. Mapping interactions between estradiol derivatives and the alpha estrogenic receptor
-
Kurunczi, L., Seclaman, E., Oprea, T. I., Crisan, L., and Simon, Z. (2005) MTD-PLS: A PLS variant of the minimal topologic difference method. III. Mapping interactions between estradiol derivatives and the alpha estrogenic receptor. J. Chem. Inf. Model 45, 1275-1281.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 1275-1281
-
-
Kurunczi, L.1
Seclaman, E.2
Oprea, T.I.3
Crisan, L.4
Simon, Z.5
-
18
-
-
28944454142
-
Variable selection and interpretation in structure-affinity correlation modeling of estrogen receptor binders
-
Marini, F., Roncaglioni, A., and Novič, M. (2005) Variable selection and interpretation in structure-affinity correlation modeling of estrogen receptor binders. J. Chem. Inf. Model. 45, 1507-1519.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 1507-1519
-
-
Marini, F.1
Roncaglioni, A.2
Novič, M.3
-
19
-
-
9744281868
-
Raptor: Combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: Application toward the simulation of structurally diverse ligand sets
-
Lill, M. A., Vedani, A., and Dobler, M. (2004) Raptor: Combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: Application toward the simulation of structurally diverse ligand sets. J. Med. Chem. 47, 6174-6186.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6174-6186
-
-
Lill, M.A.1
Vedani, A.2
Dobler, M.3
-
20
-
-
33845253307
-
-
http://www.oecd.org/document/23/0,2340, en_2649_201185_33957015-_1_1_1_1, 00.html.
-
-
-
-
21
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha, A., Gramatica, P., and Gombar, V. K. (2003) The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb. Sci. 22, 69-76.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 69-76
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
22
-
-
0043132440
-
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs
-
Eriksson, L., Jaworska J., Worth, A. P., Cronin, M. T. D., McDowell, R. M., and Gramatica, P. (2003) Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. Environ. Health Perspect. 111, 1361-1375.
-
(2003)
Environ. Health Perspect.
, vol.111
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.P.3
Cronin, M.T.D.4
McDowell, R.M.5
Gramatica, P.6
-
23
-
-
0037841526
-
Cross-validation as the objective function for variable-selection techniques
-
Baumann, K. (2003) Cross-validation as the objective function for variable-selection techniques. Trends Anal. Chem. 22, 395-406.
-
(2003)
Trends Anal. Chem.
, vol.22
, pp. 395-406
-
-
Baumann, K.1
-
24
-
-
0031733298
-
Interaction of estrogenic chemicals and phytoestrogens with estrogen receptor beta
-
Kuiper, G. G., Lemmen, J. G., Carlsson, B., Corton, J. C., Safe, S. H., van der Saag, P. T., van der Burg, B., and Gustafsson, J. A. (1998) Interaction of estrogenic chemicals and phytoestrogens with estrogen receptor beta. Endocrinology 139, 4252-4263.
-
(1998)
Endocrinology
, vol.139
, pp. 4252-4263
-
-
Kuiper, G.G.1
Lemmen, J.G.2
Carlsson, B.3
Corton, J.C.4
Safe, S.H.5
Van Der Saag, P.T.6
Van Der Burg, B.7
Gustafsson, J.A.8
-
25
-
-
17444403286
-
-
Release 7.03 for Windows, Molecular Modeling System. Hypercube, Inc., Gainesville, FL
-
HyperChem. (2002) Release 7.03 for Windows. Molecular Modeling System. Hypercube, Inc., Gainesville, FL.
-
(2002)
HyperChem.
-
-
-
26
-
-
13844283739
-
-
Software for the Calculation of Molecular Descriptors. Talete srl, Milan, Italy
-
Todeschini, R., Consonni, V., Mauri, A., and Pavan, M. (2005) DRAGON, Version 5.3 for Windows. Software for the Calculation of Molecular Descriptors. Talete srl, Milan, Italy.
-
(2005)
DRAGON, Version 5.3 for Windows
-
-
Todeschini, R.1
Consonni, V.2
Mauri, A.3
Pavan, M.4
-
27
-
-
0003629544
-
-
University of Florida, Gainesville, FL
-
Katritzky, A. R., Lobanov, V. S., and Karelson, M. (1994) CODESSA, Version 5.3, University of Florida, Gainesville, FL.
-
(1994)
CODESSA, Version 5.3
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
28
-
-
0002498187
-
The WHIM theory: New 3D molecular descriptors for QSAR in environmental modelling
-
Todeschini, R., and Gramatica, P. (1997) The WHIM theory: New 3D molecular descriptors for QSAR in environmental modelling. SAR QSAR Environ. Res. 7, 89-115.
-
(1997)
SAR QSAR Environ. Res.
, vol.7
, pp. 89-115
-
-
Todeschini, R.1
Gramatica, P.2
-
29
-
-
0036589142
-
Structure/response correlation and similarity/diversity analysis by GETAWAY descriptors. Part 1. Theory of the novel 3D molecular descriptors
-
Consonni, V., Todeschini, R., and Pavan, M. (2002) Structure/response correlation and similarity/diversity analysis by GETAWAY descriptors. Part 1. Theory of the novel 3D molecular descriptors. J. Chem. Inf. Comput. Sci. 42, 693-705.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 693-705
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
30
-
-
0004315104
-
-
Wiley-VCH, Weinheim, Germany
-
Todeschini, R., and Consonni, V. (2000) Handbook of Molecular Descriptors, Wiley-VCH, Weinheim, Germany.
-
(2000)
Handbook of Molecular Descriptors
-
-
Todeschini, R.1
Consonni, V.2
-
31
-
-
0035438386
-
Toward an optimal procedure for variable selection and QSAR model building
-
Yasri, A., and Hartsough, D. (2001) Toward an optimal procedure for variable selection and QSAR model building. J. Chem. Inf. Comput. Sci. 41, 1218-1227.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1218-1227
-
-
Yasri, A.1
Hartsough, D.2
-
32
-
-
0033191625
-
Application of genetic algorithms on the structure-activity relationship analysis of some cinnamaides
-
Hou, T. J., Wang, J. M., Liao, N., and Xu, X. J. (1999) Application of genetic algorithms on the structure-activity relationship analysis of some cinnamaides. J. Chem. Inf. Comput. Sci. 39, 775-781.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 775-781
-
-
Hou, T.J.1
Wang, J.M.2
Liao, N.3
Xu, X.J.4
-
33
-
-
0032603116
-
GA Strategy for variable selection in QSAR studies: Application of GA-based region selection to a 3D-QSAR study of acetylcholinesterase inhibitors
-
Hasegawa, K. (1999) GA Strategy for variable selection in QSAR studies: Application of GA-based region selection to a 3D-QSAR study of acetylcholinesterase inhibitors. J. Chem. Inf. Comput. Sci. 39, 112-120.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 112-120
-
-
Hasegawa, K.1
-
34
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
Leardi, R., Boggia, R., and Terrile, M. (1992) Genetic algorithms as a strategy for feature selection. J. Chemom. 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
35
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D., and Hopfinger, A. J. (1994) Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 34, 854-866.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 854-866
-
-
Rogers, D.1
Hopfinger, A.J.2
-
36
-
-
26944468691
-
Statistically validated QSARs and theoretical descriptors for the modelling of the aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow)
-
Papa, E., Villa, F., and Gramatica, P. (2005) Statistically validated QSARs and theoretical descriptors for the modelling of the aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow). J. Chem. Inf. Model. 45, 1256-1266.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 1256-1266
-
-
Papa, E.1
Villa, F.2
Gramatica, P.3
-
37
-
-
5444232094
-
Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training-test sets and consensus modeling
-
Gramatica, P., Pilutti, P., and Papa, E. (2004) Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training-test sets and consensus modeling. J. Chem. Inf. Comput. Sci. 44, 1794-1802.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1794-1802
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
38
-
-
33845257497
-
Statistical external validation and consensus modeling: A QSPR case study for Koc prediction
-
in press
-
Gramatica, P., Giani E., and Papa, E. (2006) Statistical external validation and consensus modeling: a QSPR case study for Koc prediction. J. Mol. Graph. Modell., in press.
-
(2006)
J. Mol. Graph. Modell.
-
-
Gramatica, P.1
Giani, E.2
Papa, E.3
-
39
-
-
84856560432
-
-
Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm, Talete srl, Milan, Italy
-
Todeschini, R., Consonni, V., and Pavan, M. (2002) MOBY DIGS, Version 1.2 for Windows, Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm, Talete srl, Milan, Italy.
-
(2002)
MOBY DIGS, Version 1.2 for Windows
-
-
Todeschini, R.1
Consonni, V.2
Pavan, M.3
-
40
-
-
0033557262
-
The K Correlation Index: Theory Development and its Application in Chemometrics
-
Todeschini, R., Maiocchi, A., and Consonni, V. (1999) The K Correlation Index: Theory Development and its Application in Chemometrics. Chemom. Intell. Lab. Syst. 46, 13-29.
-
(1999)
Chemom. Intell. Lab. Syst.
, vol.46
, pp. 13-29
-
-
Todeschini, R.1
Maiocchi, A.2
Consonni, V.3
-
41
-
-
0043132440
-
Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs
-
Eriksson, L., Jaworska, J., Worth, A., Cronin, M., McDowell, R. M., and Gramatica, P. (2003) Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs. Environ. Health Perspect. 111, 1361-1375.
-
(2003)
Environ. Health Perspect.
, vol.111
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.3
Cronin, M.4
McDowell, R.M.5
Gramatica, P.6
-
42
-
-
0026758601
-
A new algorithm for optimal distance-based experimental design
-
Marengo, E., and Todeschini, R. (1992) A new algorithm for optimal distance-based experimental design. Chemom. Intell. Lab. Syst. 16, 37-44.
-
(1992)
Chemom. Intell. Lab. Syst.
, vol.16
, pp. 37-44
-
-
Marengo, E.1
Todeschini, R.2
-
43
-
-
0001827286
-
Applications of Statistical Experimental Design
-
(Van de Warerbeemd H., Ed.) VCH, New York
-
Sjostrom, M., and Eriksson, L. (1995) Applications of Statistical Experimental Design, in Chemometric Methods in Molecular Design (Van de Warerbeemd H., Ed.) Vol. 2, pp 63-90, VCH, New York.
-
(1995)
Chemometric Methods in Molecular Design
, vol.2
, pp. 63-90
-
-
Sjostrom, M.1
Eriksson, L.2
-
44
-
-
0030737774
-
Kohonen and counter propagation artificial neural networks in analytical chemistry
-
Zupan, J., Novic, M., and Ruisánchez, I. (1997) Kohonen and counter propagation artificial neural networks in analytical chemistry. Chemom. Intell. Lab. Syst. 38, 1-23.
-
(1997)
Chemom. Intell. Lab. Syst.
, vol.38
, pp. 1-23
-
-
Zupan, J.1
Novic, M.2
Ruisánchez, I.3
-
45
-
-
33845238649
-
-
Software for Optimal Distancebased Experimental Design, Talete srl, Milan, Italy
-
Todeschini, R., and Mauri, A. (2002) DOLPHIN, Ver. 2.0 for Windows, Software for Optimal Distancebased Experimental Design, Talete srl, Milan, Italy.
-
(2002)
DOLPHIN, Ver. 2.0 for Windows
-
-
Todeschini, R.1
Mauri, A.2
-
46
-
-
33847075392
-
-
Software for Kohonen Artificial Neural Networks, Talete srl, Milan, Italy
-
Todeschini, R., and Consonni, V. (2001) KOALA, Rel. 1.0 for Windows, Software for Kohonen Artificial Neural Networks, Talete srl, Milan, Italy.
-
(2001)
KOALA, Rel. 1.0 for Windows
-
-
Todeschini, R.1
Consonni, V.2
-
48
-
-
22144445637
-
Predicting genotoxicity of aromatic and heteroaromatic amines using eelctrotopological state indices
-
Cash, G. G., Anderson, B., Mayo, K., Bogaczyk, S., and Tunkel, J. (2005) Predicting genotoxicity of aromatic and heteroaromatic amines using eelctrotopological state indices. Mutat. Res. 585, 170-183.
-
(2005)
Mutat. Res.
, vol.585
, pp. 170-183
-
-
Cash, G.G.1
Anderson, B.2
Mayo, K.3
Bogaczyk, S.4
Tunkel, J.5
-
49
-
-
10844220775
-
A QSAR for baseline toxicity: Validation, domain of application and prediction
-
Oberg, T. (2004) A QSAR for baseline toxicity: Validation, domain of application and prediction. Chem. Res. Toxicol. 17, 1630-1637.
-
(2004)
Chem. Res. Toxicol.
, vol.17
, pp. 1630-1637
-
-
Oberg, T.1
-
50
-
-
29044434036
-
Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: From relevant superpositions to solid predictions
-
Korhonen, S.-P., Tuppurainen, K., Laatikainen, R., and Peräkylä, M. (2005) Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions. J. Chem. Inf. Model 45, 1874-1883.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 1874-1883
-
-
Korhonen, S.-P.1
Tuppurainen, K.2
Laatikainen, R.3
Peräkylä, M.4
-
51
-
-
0029231541
-
Edge adjacency relationships and a novel topological index related to molecular volume
-
Estrada, E. (1995) Edge adjacency relationships and a novel topological index related to molecular volume. J. Chem. Inf. Comput. Sci. 35, 31-33.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 31-33
-
-
Estrada, E.1
-
52
-
-
0001833313
-
Edge adjacency relationships in molecular graphs containing heteroatoms: A new topological index related to molar volume
-
Estrada, E. (1995) Edge adjacency relationships in molecular graphs containing heteroatoms: a new topological index related to molar volume. J. Chem. Inf. Comput. Sci. 35, 701-707.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 701-707
-
-
Estrada, E.1
|