-
1
-
-
3242698658
-
Linear versus nonlinear QSAR modeling of the toxicity of phenol derivatives to Tetrahymena pyriformis
-
Devillers J. (2004) Linear versus nonlinear QSAR modeling of the toxicity of phenol derivatives to Tetrahymena pyriformis. SAR QSAR Environ Res 15 : 237 249.
-
(2004)
SAR QSAR Environ Res
, vol.15
, pp. 237-249
-
-
Devillers, J.1
-
2
-
-
0034951229
-
Acute toxicity of substituted phenols to Rana japonica tadpoles and mechanism-based quantitative structure-activity relationship (QSAR) study
-
Wang X., Dong Y., Wang L., Han S. (2001) Acute toxicity of substituted phenols to Rana japonica tadpoles and mechanism-based quantitative structure-activity relationship (QSAR) study. Chemosphere 44 : 447 455.
-
(2001)
Chemosphere
, vol.44
, pp. 447-455
-
-
Wang, X.1
Dong, Y.2
Wang, L.3
Han, S.4
-
3
-
-
0042027108
-
On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity
-
Selassie C.D., Shusterman A.J., Kapur S., Verma R.P., Zhang L., Hansch C. (1999) On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity. J Chem Soc Perkin Trans 2 : 2729 2733.
-
(1999)
J Chem Soc Perkin Trans
, vol.2
, pp. 2729-2733
-
-
Selassie, C.D.1
Shusterman, A.J.2
Kapur, S.3
Verma, R.P.4
Zhang, L.5
Hansch, C.6
-
4
-
-
0037422460
-
Quantitative structure toxicity relationships for phenols in isolated rat. hepatocytes
-
Moridani M.Y., Siraki A., O'Brien P.J. (2003) Quantitative structure toxicity relationships for phenols in isolated rat. hepatocytes. Chem-biol Interac 145 : 213 223.
-
(2003)
Chem-biol Interac
, vol.145
, pp. 213-223
-
-
Moridani, M.Y.1
Siraki, A.2
O'Brien, P.J.3
-
5
-
-
27644472153
-
Study on the toxicity of phenolic and phenoxy herbicides using the submitochondrial particle assay
-
Argese E., Bettiol C., Marchetto D., de Vettori S., Zambon A., Miana P., Ghetti P.F. (2005) Study on the toxicity of phenolic and phenoxy herbicides using the submitochondrial particle assay. Toxicol in Vitro 195 : 1035 1043.
-
(2005)
Toxicol in Vitro
, vol.195
, pp. 1035-1043
-
-
Argese, E.1
Bettiol, C.2
Marchetto, D.3
De Vettori, S.4
Zambon, A.5
Miana, P.6
Ghetti, P.F.7
-
6
-
-
0036270871
-
Multivariate discrimination between modes of toxic action of phenols
-
Aptula A.O., Netzeva T.I., Valkova I.V., Cronin M.T.D., Schultz T.W., Kuhne R., Gerrit S. (2002) Multivariate discrimination between modes of toxic action of phenols. QSAR Comb Sci 21 : 12 22.
-
(2002)
QSAR Comb Sci
, vol.21
, pp. 12-22
-
-
Aptula, A.O.1
Netzeva, T.I.2
Valkova, I.V.3
Cronin, M.T.D.4
Schultz, T.W.5
Kuhne, R.6
Gerrit, S.7
-
7
-
-
18344363227
-
The better predictive model: High q2 for the training set or low root mean square error of prediction for the test set?
-
Aptula A.O., Jeliazkova N.G., Schultz T.W., Cronin M.T.D. (2005) The better predictive model: high q2 for the training set or low root mean square error of prediction for the test set? QSAR Comb Sci 24 : 385 396.
-
(2005)
QSAR Comb Sci
, vol.24
, pp. 385-396
-
-
Aptula, A.O.1
Jeliazkova, N.G.2
Schultz, T.W.3
Cronin, M.T.D.4
-
8
-
-
34447521097
-
Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients
-
Hansch C., Maloney P.P., Fujita T., Muir R.M. (1962) Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients. Nature 194 : 178 180.
-
(1962)
Nature
, vol.194
, pp. 178-180
-
-
Hansch, C.1
Maloney, P.P.2
Fujita, T.3
Muir, R.M.4
-
9
-
-
0000652554
-
Comparative QSAR: Toward a deeper understanding of chemicobiological interactions
-
Hansch C., Hoekman D., Gao H. (1996) Comparative QSAR: Toward a deeper understanding of chemicobiological interactions. Chem Rev 96 : 1045 1076.
-
(1996)
Chem Rev
, vol.96
, pp. 1045-1076
-
-
Hansch, C.1
Hoekman, D.2
Gao, H.3
-
10
-
-
18844385705
-
Optimal QSAR analysis of the carcinogenic activity of drugs by correlation ranking and genetic algorithm-based PCR
-
Hemmateenejad B. (2004) Optimal QSAR analysis of the carcinogenic activity of drugs by correlation ranking and genetic algorithm-based PCR. J Chemometrics 18 : 475 485.
-
(2004)
J Chemometrics
, vol.18
, pp. 475-485
-
-
Hemmateenejad, B.1
-
11
-
-
33947329168
-
Effect of the electronic and physicochemical parameters on the carcinogenesis activity of some sulfa drugs using QSAR analysis based on genetic-MLR and genetic-PLS
-
Deeb O., Hemmateenejad B., Jaber A., Garduno-Juarez R., Miri R. (2007) Effect of the electronic and physicochemical parameters on the carcinogenesis activity of some sulfa drugs using QSAR analysis based on genetic-MLR and genetic-PLS. Chemosphere 67 : 2122 2130.
-
(2007)
Chemosphere
, vol.67
, pp. 2122-2130
-
-
Deeb, O.1
Hemmateenejad, B.2
Jaber, A.3
Garduno-Juarez, R.4
Miri, R.5
-
12
-
-
34249326615
-
QSAR studies on the anesthetic action of some polyhalogenated ethers
-
Mehdipour A.R., Hemmateenejad B., Miri R. (2007) QSAR studies on the anesthetic action of some polyhalogenated ethers. Chem Biol Drug Des 69 : 362 368.
-
(2007)
Chem Biol Drug des
, vol.69
, pp. 362-368
-
-
Mehdipour, A.R.1
Hemmateenejad, B.2
Miri, R.3
-
15
-
-
1042300012
-
Quantum chemical-QSAR study of some newly synthesized 1,4-dihydropyridine calcium channel blockers
-
Safarpour M.A., Hemmateenejad B., Miri R., Jamali M. (2004) Quantum chemical-QSAR study of some newly synthesized 1,4-dihydropyridine calcium channel blockers. QSAR Comb Sci 22 : 997 1005.
-
(2004)
QSAR Comb Sci
, vol.22
, pp. 997-1005
-
-
Safarpour, M.A.1
Hemmateenejad, B.2
Miri, R.3
Jamali, M.4
-
17
-
-
0035353656
-
Quantum molecular similarity. 3. QTMS descriptors
-
O'Brien S.E., Popelier P.L.A. (2001) Quantum molecular similarity. 3. QTMS descriptors. J Chem Inf Comput Sci 41 : 764 775.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 764-775
-
-
O'Brien, S.E.1
Popelier, P.L.A.2
-
19
-
-
0036019877
-
Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxins (PCDDs)
-
Popelier P.L.A., Chaudry U.A., Smith P.J.J. (2002) Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxins (PCDDs). J Chem Soc Perkin Trans 2 : 1231 1237.
-
(2002)
J Chem Soc Perkin Trans
, vol.2
, pp. 1231-1237
-
-
Popelier, P.L.A.1
Chaudry, U.A.2
Smith, P.J.J.3
-
20
-
-
33745926864
-
QSAR models based on quantum topological molecular similarity
-
Popelier P.L.A., Smith P.J. (2006) QSAR models based on quantum topological molecular similarity. Eur J Med Chem 41 : 862 873.
-
(2006)
Eur J Med Chem
, vol.41
, pp. 862-873
-
-
Popelier, P.L.A.1
Smith, P.J.2
-
22
-
-
37649004604
-
Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols
-
Hemmateenejad B., Mohajeri A. (2008) Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols. J Comput Chem 29 : 266 274.
-
(2008)
J Comput Chem
, vol.29
, pp. 266-274
-
-
Hemmateenejad, B.1
Mohajeri, A.2
-
23
-
-
40649101674
-
Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS
-
Mohajeri A., Hemmateenejad B., Mehdipour A., Miri R. (2008) Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS. J Mol Graph Model 26 : 1057 1065.
-
(2008)
J Mol Graph Model
, vol.26
, pp. 1057-1065
-
-
Mohajeri, A.1
Hemmateenejad, B.2
Mehdipour, A.3
Miri, R.4
-
24
-
-
27644492286
-
Comparative QSAR study of phenol derivatives with the help of density functional theory
-
Pasha F.A., Srivastava H.K., Singh P.P. (2005) Comparative QSAR study of phenol derivatives with the help of density functional theory. Bioorg Med Chem Lett 13 : 6823 6829.
-
(2005)
Bioorg Med Chem Lett
, vol.13
, pp. 6823-6829
-
-
Pasha, F.A.1
Srivastava, H.K.2
Singh, P.P.3
-
25
-
-
31344440910
-
The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities
-
Loader R.J., Singh N., O'Malley P.J., Popelier P.L.A. (2006) The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities. Bioorg Med Chem Lett 16 : 1249 1254.
-
(2006)
Bioorg Med Chem Lett
, vol.16
, pp. 1249-1254
-
-
Loader, R.J.1
Singh, N.2
O'Malley, P.J.3
Popelier, P.L.A.4
-
26
-
-
0036141859
-
Mechanism-based quantitative structure-activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus
-
Wang X., Yu J., Wang Y., Wang L. (2002) Mechanism-based quantitative structure-activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus. Chemosphere 46 : 241 250.
-
(2002)
Chemosphere
, vol.46
, pp. 241-250
-
-
Wang, X.1
Yu, J.2
Wang, Y.3
Wang, L.4
-
27
-
-
12344310324
-
Toxicity assessment of mono-substituted benzenes and phenols using a pseudomonas initial uptake assay
-
Huang D.S., Whang T.J., Cheng F.C., Wu Y.P. (2005) Toxicity assessment of mono-substituted benzenes and phenols using a pseudomonas initial uptake assay. Environ Toxico Chem 24 : 253 260.
-
(2005)
Environ Toxico Chem
, vol.24
, pp. 253-260
-
-
Huang, D.S.1
Whang, T.J.2
Cheng, F.C.3
Wu, Y.P.4
-
28
-
-
0004133516
-
-
Pittsburgh, PA. Gaussian, Inc.
-
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.A., Zakrzewski V.G. et al. (1998) Gaussian 98, Revision A.7. Pittsburgh, PA : Gaussian, Inc.
-
(1998)
Gaussian 98, Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.A.6
Zakrzewski, V.G.7
-
30
-
-
33745924994
-
Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling
-
Hemmateenejad B., Miri R., Safarpour M.A., Mehdipour A.R. (2006) Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling. J Comput Chem 27 : 1125 1135.
-
(2006)
J Comput Chem
, vol.27
, pp. 1125-1135
-
-
Hemmateenejad, B.1
Miri, R.2
Safarpour, M.A.3
Mehdipour, A.R.4
-
31
-
-
0002668077
-
Tetrahymena in aquatic toxicology: QSARs and ecological hazard assessment
-
Pauli, W. Berger, S. editors. Berlin (Germany). Umweltbundesamt (UBA, Federal Environmental Agency)
-
Schultz T.W. (1996) Tetrahymena in aquatic toxicology: QSARs and ecological hazard assessment. In : Pauli W., Berger S., editors. Proceedings of the International Workshop on a Protozoan Test Protocol with Tetrahymena in Aquatic Toxicity Testing. Berlin (Germany) : Umweltbundesamt (UBA, Federal Environmental Agency) p. 31 66.
-
(1996)
Proceedings of the International Workshop on A Protozoan Test Protocol with Tetrahymena in Aquatic Toxicity Testing.
, pp. 31-66
-
-
Schultz, T.W.1
-
32
-
-
0642336892
-
Ecotoxicity prediction using mechanism- and non-mechanism-based QSARs: A preliminary study
-
Shijin R. (2003) Ecotoxicity prediction using mechanism- and non-mechanism-based QSARs: a preliminary study. Chemosphere 53 : 1053 1065.
-
(2003)
Chemosphere
, vol.53
, pp. 1053-1065
-
-
Shijin, R.1
-
33
-
-
1642380461
-
The problem of overfitting
-
Hawkins D.M. (2004) The problem of overfitting. J Chem Inf Comput Sci 44 : 1 12.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1-12
-
-
Hawkins, D.M.1
-
34
-
-
5444225766
-
A comparative study on feature selection methods for drug discovery
-
Liu Y. (2004) A comparative study on feature selection methods for drug discovery. J Chem Inf Comput Sci 44 : 1823 1828.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1823-1828
-
-
Liu, Y.1
-
35
-
-
20844451562
-
An automated PLS search for biologically relevant QSAR descriptors
-
Olah M., Bologa C., Oprea T.I. (2004) An automated PLS search for biologically relevant QSAR descriptors. J Comput Aided Mol Des 18 : 437 449.
-
(2004)
J Comput Aided Mol des
, vol.18
, pp. 437-449
-
-
Olah, M.1
Bologa, C.2
Oprea, T.I.3
-
37
-
-
77949999886
-
Phenol toxicity in leukemia cells: A radical process?
-
Selassie C.D., de Soyza T.V., Rosario M., Gao H., Hansch C. (2000) Phenol toxicity in leukemia cells: a radical process? Chem.-biol Interact 127 : 61 72.
-
(2000)
Chem.-biol Interact
, vol.127
, pp. 61-72
-
-
Selassie, C.D.1
De Soyza, T.V.2
Rosario, M.3
Gao, H.4
Hansch, C.5
|