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Volumn 18, Issue 2-3, 2008, Pages 251-266

A hierarchical clustering methodology for the estimation of toxicity

Author keywords

Computational Toxicology; Genetic Algorithm; Hierarchical Clustering; Quantitative Structure Activity Relationship (QSAR)

Indexed keywords

BENZOIC ACID DERIVATIVE;

EID: 40949091975     PISSN: 15376516     EISSN: 15376524     Source Type: Journal    
DOI: 10.1080/15376510701857353     Document Type: Article
Times cited : (93)

References (61)
  • 1
    • 0035324935 scopus 로고    scopus 로고
    • Prediction of mutagenicity of aromatic and heteroaromatic amines from structure: A hierarchical QSAR approach
    • Basak, S. C., Mills, D. R., Balaban, A. T., and Gute, B. D. 2001. Prediction of mutagenicity of aromatic and heteroaromatic amines from structure: a hierarchical QSAR approach. J. Chem. Inf. Comput. Sci. 41:671-678.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 671-678
    • Basak, S.C.1    Mills, D.R.2    Balaban, A.T.3    Gute, B.D.4
  • 3
    • 0035810281 scopus 로고    scopus 로고
    • Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices
    • Cash, G. G. 2001. Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. Mutat. Res. 491:31-37.
    • (2001) Mutat. Res , vol.491 , pp. 31-37
    • Cash, G.G.1
  • 4
    • 14644406902 scopus 로고    scopus 로고
    • Inductive QSAR descriptors Distinguishing compounds with antibacterial activity by artificial neural networks
    • Cherkasov, A. 2005. Inductive QSAR descriptors Distinguishing compounds with antibacterial activity by artificial neural networks. Int. J. Mol. Sci. 6:63-86.
    • (2005) Int. J. Mol. Sci , vol.6 , pp. 63-86
    • Cherkasov, A.1
  • 5
    • 0242624535 scopus 로고    scopus 로고
    • Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices
    • Contrera, J. F., Matthews, E. J., and Benz, R. D. 2003. Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices. Reg. Toxicol. Pharmacol. 38:243-259.
    • (2003) Reg. Toxicol. Pharmacol , vol.38 , pp. 243-259
    • Contrera, J.F.1    Matthews, E.J.2    Benz, R.D.3
  • 6
    • 0036882521 scopus 로고    scopus 로고
    • Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis
    • Cronin, M. T. D., Aptula, A. O., Duffy, J. C., Netzeva, T. I., Rowe, P. H., Valkova, I. V., and Schultz, T. W. 2002. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 49:1201-1221.
    • (2002) Chemosphere , vol.49 , pp. 1201-1221
    • Cronin, M.T.D.1    Aptula, A.O.2    Duffy, J.C.3    Netzeva, T.I.4    Rowe, P.H.5    Valkova, I.V.6    Schultz, T.W.7
  • 7
    • 0029926824 scopus 로고    scopus 로고
    • Structure-toxicity relationships for phenols to Tetrahymena pyriformis
    • Cronin, M. T. D., and Schultz, T. W. 1996. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 32(8):1453-1468.
    • (1996) Chemosphere , vol.32 , Issue.8 , pp. 1453-1468
    • Cronin, M.T.D.1    Schultz, T.W.2
  • 8
    • 0031046773 scopus 로고    scopus 로고
    • Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols
    • Damborski, J., and Schultz, T. W. 1997. Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols. Chemosphere 34(2):429-446.
    • (1997) Chemosphere , vol.34 , Issue.2 , pp. 429-446
    • Damborski, J.1    Schultz, T.W.2
  • 9
    • 84874796610 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems, Inc, Accessed January 24, 2008
    • Daylight Chemical Information Systems, Inc. 2006. Simplified Molecular Input Line Entry System. http://www.daylight.com/smiles/index.html. Accessed January 24, 2008.
    • (2006) Simplified Molecular Input Line Entry System
  • 10
    • 84874803056 scopus 로고    scopus 로고
    • Edusoft-LC. 2006. Molconn-z Version 4.0, Accessed January 24, 2008
    • Edusoft-LC. 2006. Molconn-z Version 4.0. http://www.edusoft-lc. com/molconn./ Accessed January 24, 2008.
  • 11
    • 0032842090 scopus 로고    scopus 로고
    • Prediction of fathead minnow acute toxicity of organic compounds from molecular structure
    • Eldred, D. V., Weikel, C. L., Jurs, P. C., and Kaiser, K. L. E. 1999. Prediction of fathead minnow acute toxicity of organic compounds from molecular structure. Chem. Res. Toxicol. 12:670-678.
    • (1999) Chem. Res. Toxicol , vol.12 , pp. 670-678
    • Eldred, D.V.1    Weikel, C.L.2    Jurs, P.C.3    Kaiser, K.L.E.4
  • 12
    • 40949156290 scopus 로고    scopus 로고
    • Accessed January 24, 2008
    • Elsevier MDL. 2005. CTFile Formats. http://www.mdl.com/solutions/ white_papers/ctfile_formats.jsp. Accessed January 24, 2008.
    • (2005) CTFile Formats
  • 13
    • 84874816062 scopus 로고    scopus 로고
    • Elsevier MDL. 2006. MDL QSAR Version 2.2, Accessed January 24, 2008
    • Elsevier MDL. 2006. MDL QSAR Version 2.2. http://www.mdl.com/ products/predictive/qsar/index.jsp. Accessed January 24, 2008.
  • 14
    • 0043132440 scopus 로고    scopus 로고
    • Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs
    • Eriksson, L., Jaworska, J. S., 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(10):1361-1375.
    • (2003) Environ. Health Perspect , vol.111 , Issue.10 , pp. 1361-1375
    • Eriksson, L.1    Jaworska, J.S.2    Worth, A.P.3    Cronin, M.T.D.4    McDowell, R.M.5    Gramatica, P.6
  • 15
    • 0037533737 scopus 로고    scopus 로고
    • Prediction of bioconcentration factor using genetic algorithm and artificial neural network
    • Fatemi, M. H., Jalali-Heravi, M., and Konuze, E. 2003. Prediction of bioconcentration factor using genetic algorithm and artificial neural network. Anal. Chim. Acta 486:101-108.
    • (2003) Anal. Chim. Acta , vol.486 , pp. 101-108
    • Fatemi, M.H.1    Jalali-Heravi, M.2    Konuze, E.3
  • 16
    • 0033151447 scopus 로고    scopus 로고
    • Faucon, J. C., Bureau, R., Faisant, J., Briens, F., and Rault, S. 1999. Prediction of the fish acute toxicity from heterogeneous data coming from notification files. Chemosphere 38:3261-3276.
    • Faucon, J. C., Bureau, R., Faisant, J., Briens, F., and Rault, S. 1999. Prediction of the fish acute toxicity from heterogeneous data coming from notification files. Chemosphere 38:3261-3276.
  • 17
    • 0000381930 scopus 로고    scopus 로고
    • Prediction of hydrophilic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP Methods
    • Ghose, A. K., Viswanadhan, V. N., and Wendoloski, J. J. 1998. Prediction of hydrophilic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP Methods. J. Phys. Chem. 102:3762-3772.
    • (1998) J. Phys. Chem , vol.102 , pp. 3762-3772
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 18
    • 0032891183 scopus 로고    scopus 로고
    • Modeling the toxicity of amide herbicides using the electrotopological state
    • Gough, J. D., and Hall, L. H. 1999. Modeling the toxicity of amide herbicides using the electrotopological state. Environ. Toxicol. Chem. 18:1069-1075.
    • (1999) Environ. Toxicol. Chem , vol.18 , pp. 1069-1075
    • Gough, J.D.1    Hall, L.H.2
  • 19
    • 0034065762 scopus 로고    scopus 로고
    • Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors
    • Gramatica, P., Corradi, M., and Consonni, V. 2000. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41:763-777.
    • (2000) Chemosphere , vol.41 , pp. 763-777
    • Gramatica, P.1    Corradi, M.2    Consonni, V.3
  • 20
    • 0037667596 scopus 로고    scopus 로고
    • Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors
    • Gramatica, P., Pilutti, P., and Papa, E. 2003. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmospheric Environ. 37:3115-3124.
    • (2003) Atmospheric Environ , vol.37 , pp. 3115-3124
    • Gramatica, P.1    Pilutti, P.2    Papa, E.3
  • 21
    • 0035129511 scopus 로고    scopus 로고
    • QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action
    • Gramatica, P., Vighi, M., Consolaro, F., Todeschini, R., Finizio, A., and Faust, M. 2001. QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action. Chemosphere 42:873-883.
    • (2001) Chemosphere , vol.42 , pp. 873-883
    • Gramatica, P.1    Vighi, M.2    Consolaro, F.3    Todeschini, R.4    Finizio, A.5    Faust, M.6
  • 22
    • 0000805679 scopus 로고
    • The molecular connectivity chi indices and kappa shape indices in structure-property relations
    • Boyd, D, and Lipkowitz, K, Eds, VCH Publishers, Inc, New York, pp
    • Hall, L. H., and Kier, L. B. 1991. The molecular connectivity chi indices and kappa shape indices in structure-property relations. In: Boyd, D., and Lipkowitz, K. (Eds.), Reviews of Computational Chemistry, VCH Publishers, Inc., New York, pp. 367-422.
    • (1991) Reviews of Computational Chemistry , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 23
    • 0000901406 scopus 로고    scopus 로고
    • Molecular connectivity chi indices for database analysis and structure-property modeling
    • Devillers, J, and Balaban, A. T, Eds, Reading, UK: Gordon & Breach
    • Hall, L. H., and Kier, L. B. 1999. Molecular connectivity chi indices for database analysis and structure-property modeling. In: Devillers, J., and Balaban, A. T. (Eds.), Topological indices and related descriptors in QSAR and QSPR, Reading, UK: Gordon & Breach.
    • (1999) Topological indices and related descriptors in QSAR and QSPR
    • Hall, L.H.1    Kier, L.B.2
  • 24
    • 20444404916 scopus 로고    scopus 로고
    • Assessing the Reliability of QSAR model's predictions
    • He, L., and Jurs, P. C. 2005. Assessing the Reliability of QSAR model's predictions. J. Mol. Graphics Model. 23:503-523.
    • (2005) J. Mol. Graphics Model , vol.23 , pp. 503-523
    • He, L.1    Jurs, P.C.2
  • 25
    • 0001219776 scopus 로고
    • Topological index. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
    • Hosoya, H. 1971. Topological index. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jap. 44:2332-2339.
    • (1971) Bull. Chem. Soc. Jap , vol.44 , pp. 2332-2339
    • Hosoya, H.1
  • 26
    • 20444407285 scopus 로고    scopus 로고
    • k nearest neighbors QSAR modeling as a variational problem: Theory and applications
    • Itskowitz, P., and Tropsha, A. 2005. k nearest neighbors QSAR modeling as a variational problem: theory and applications. J. Chem. Infor. Model. 45:777-785.
    • (2005) J. Chem. Infor. Model , vol.45 , pp. 777-785
    • Itskowitz, P.1    Tropsha, A.2
  • 27
    • 0033151484 scopus 로고    scopus 로고
    • Using probabilistic neural networks to model the toxicity of chemicals to the fathead minnow (Pimephales promelas): A study based on 865 chemicals
    • Kaiser, K. L. E., and Niculescu, S. P. 1999. Using probabilistic neural networks to model the toxicity of chemicals to the fathead minnow (Pimephales promelas): a study based on 865 chemicals. Chemosphere 38:3237-3245.
    • (1999) Chemosphere , vol.38 , pp. 3237-3245
    • Kaiser, K.L.E.1    Niculescu, S.P.2
  • 32
    • 11744325593 scopus 로고    scopus 로고
    • Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance edge (MDE) vector, λ
    • Liu, S., Cao, C., and Li, Z. 1998. Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance edge (MDE) vector, λ. J. Chem. Inf. Comput. Sci. 38:387-394.
    • (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 387-394
    • Liu, S.1    Cao, C.2    Li, Z.3
  • 33
    • 84874799248 scopus 로고    scopus 로고
    • Louis Pasteur University, Accessed January 25, 2008
    • Louis Pasteur University. 2007. ISIDA Project. http://infochim.u-strasbg.fr/recherche/isida/index.php. Accessed January 25, 2008.
    • (2007) ISIDA Project
  • 34
    • 0034774701 scopus 로고    scopus 로고
    • Prediction of the acute toxicity (96-h LC50) of organic compounds ti the fathead minnow (Pimephales promelas) using a group contribution method
    • Martin, T. M., and Young, D. M. 2001. Prediction of the acute toxicity (96-h LC50) of organic compounds ti the fathead minnow (Pimephales promelas) using a group contribution method. Chem. Res. Toxicol. 14:1378-1385.
    • (2001) Chem. Res. Toxicol , vol.14 , pp. 1378-1385
    • Martin, T.M.1    Young, D.M.2
  • 36
    • 33847056762 scopus 로고    scopus 로고
    • A general structure-property relationship to predict the enthalpy of vaporisation at ambient temperatures
    • Öberg, T. 2007. A general structure-property relationship to predict the enthalpy of vaporisation at ambient temperatures. SAR QSAR Environ. Res. 18:127-139.
    • (2007) SAR QSAR Environ. Res , vol.18 , pp. 127-139
    • Öberg, T.1
  • 37
    • 26944468691 scopus 로고    scopus 로고
    • Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow)
    • Papa, E., Villa, F., and Gramatica, P. 2005. Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow). J. Chem. Infor. Model. 45:1256-1266.
    • (2005) J. Chem. Infor. Model , vol.45 , pp. 1256-1266
    • Papa, E.1    Villa, F.2    Gramatica, P.3
  • 38
    • 0030029151 scopus 로고    scopus 로고
    • Model-based QSAR for ionizable compounds: Toxicity of phenols against Tetrahymena pyriformis
    • Pirselova, K., Balaz, S., and Schultz, T. W. 1996. Model-based QSAR for ionizable compounds: toxicity of phenols against Tetrahymena pyriformis. Arch. Environ. Contam. Toxicol. 30(2):170-177.
    • (1996) Arch. Environ. Contam. Toxicol , vol.30 , Issue.2 , pp. 170-177
    • Pirselova, K.1    Balaz, S.2    Schultz, T.W.3
  • 40
    • 0030981036 scopus 로고    scopus 로고
    • Predicting modes of toxic action from chemical structure: Acute toxicity in the Fathead minnow (Pimephales Promelas)
    • Russom, C. L., Bradbury, S. P., Broderius, S. J., Hammermeister, D. E., and Drummond, R. A. 1997. Predicting modes of toxic action from chemical structure: acute toxicity in the Fathead minnow (Pimephales Promelas). Environ. Toxicol. Chem. 16:948-967.
    • (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
  • 41
    • 0001214991 scopus 로고    scopus 로고
    • TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality
    • Schultz, T. W. 1997. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Methods 7:289-309.
    • (1997) Toxicol. Methods , vol.7 , pp. 289-309
    • Schultz, T.W.1
  • 42
    • 84874812109 scopus 로고    scopus 로고
    • Accessed January 25, 2008
    • Schultz, T. W. 2007. Tetratox. http://www.vet.utk.edu/TETRATOX/. Accessed January 25, 2008.
    • (2007) Tetratox
    • Schultz, T.W.1
  • 43
    • 0029690001 scopus 로고    scopus 로고
    • A novel approach for estimating the toxicity of phenols
    • Schultz, T. W., Bearden, A. P., and Jaworska, J. S. 1996. A novel approach for estimating the toxicity of phenols. SAR QSAR Environ. Res. 5(2):99-112.
    • (1996) SAR QSAR Environ. Res , vol.5 , Issue.2 , pp. 99-112
    • Schultz, T.W.1    Bearden, A.P.2    Jaworska, J.S.3
  • 44
    • 27944440798 scopus 로고    scopus 로고
    • Development and evaluation of QSARs for ecotoxic endpoints: The benzene response-surface model for tetrahymena toxicity
    • Cronin, M. T, and Livingstone, D. J, Eds, CRC Press, Boca Raton, FL
    • Schultz, T. W., and Netzeva, T. I. 2004. Development and evaluation of QSARs for ecotoxic endpoints: the benzene response-surface model for tetrahymena toxicity. In: Cronin, M. T., and Livingstone, D. J. (Eds.), Modeling Environmental Fate and Toxicity, CRC Press, Boca Raton, FL.
    • (2004) Modeling Environmental Fate and Toxicity
    • Schultz, T.W.1    Netzeva, T.I.2
  • 46
    • 0029230341 scopus 로고
    • Automated descriptor selection for quantitative structure-activity relationships using generalized simulated annealing
    • Sutter, J. M., Dixon, S. L., and Jurs, P. C. 1995. Automated descriptor selection for quantitative structure-activity relationships using generalized simulated annealing. J. Chem. Inf. Comput. Sci. 35:77-84.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 77-84
    • Sutter, J.M.1    Dixon, S.L.2    Jurs, P.C.3
  • 47
    • 84874790820 scopus 로고    scopus 로고
    • Talete. 2006. Dragon Version 5.4, Accessed January 25, 2008
    • Talete. 2006. Dragon Version 5.4. http://www.talete.mi.it/dragon net.htm. Accessed January 25, 2008.
  • 49
    • 0031309190 scopus 로고    scopus 로고
    • 3D modelling and prediction by WHIM descriptors. Part 8. Toxicity and physicochemical properties of environmental priority chemicals by 2D-TI and 3D WHIM descriptors
    • Todeschini, R., Vighi, M., Finizio, A., and Gramatica, P. 1997. 3D modelling and prediction by WHIM descriptors. Part 8. Toxicity and physicochemical properties of environmental priority chemicals by 2D-TI and 3D WHIM descriptors. SAR QSAR Environ. Res. 7:173-193.
    • (1997) SAR QSAR Environ. Res , vol.7 , pp. 173-193
    • Todeschini, R.1    Vighi, M.2    Finizio, A.3    Gramatica, P.4
  • 50
    • 84874815815 scopus 로고    scopus 로고
    • U.S. Environmental Protection Agency. 2000. ECOSAR, version 0.99 g, Accessed January 25, 2008
    • U.S. Environmental Protection Agency. 2000. ECOSAR, version 0.99 g. http://www.epa.gov/oppt/newchems/tools/21ecosar.htm. Accessed January 25, 2008.
  • 51
    • 84874794505 scopus 로고    scopus 로고
    • Accessed January 25, 2008
    • U.S. Environmental Protection Agency. 2007. TSCA §5 New Chemicals Program. http://www.epa.gov/oppt/newchems/index.htm. Accessed January 25, 2008.
    • (2007) TSCA §5 New Chemicals Program
  • 52
    • 0026785215 scopus 로고
    • 1: Structure-activity relationships for prediction of aquatic toxicity
    • Verhaar, H. J. M., van Leeuwen, C. J., and Hermens, J. L. M. 1992. 1: Structure-activity relationships for prediction of aquatic toxicity. Chemosphere 25:471-491.
    • (1992) Chemosphere , vol.25 , pp. 471-491
    • Verhaar, H.J.M.1    van Leeuwen, C.J.2    Hermens, J.L.M.3
  • 53
    • 84874816198 scopus 로고    scopus 로고
    • Virtual Computational Chemistry Laboratory, Accessed January 25, 2008
    • Virtual Computational Chemistry Laboratory. 2007. Associative Neural Network. http://www.vcclab.org/lab/asnn/. Accessed January 25, 2008.
    • (2007) Associative Neural Network
  • 54
    • 0024716284 scopus 로고
    • Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
    • Viswanadhan, V. N., Ghose, A. K., Revankar, G. R., and Robins, R. K. 1989. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics. J. Chem. Inf. Comput. Sci. 29:163-172.
    • (1989) J. Chem. Inf. Comput. Sci , vol.29 , pp. 163-172
    • Viswanadhan, V.N.1    Ghose, A.K.2    Revankar, G.R.3    Robins, R.K.4
  • 56
    • 0000262640 scopus 로고    scopus 로고
    • A new atom-additive method for calculating partition coefficients
    • Wang, R., Fu, Y., and Lai, L. 1997. A new atom-additive method for calculating partition coefficients. J. Chem. Inf. Comput. Sci. 37:615-621.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 615-621
    • Wang, R.1    Fu, Y.2    Lai, L.3
  • 58
    • 1842810088 scopus 로고    scopus 로고
    • An accurate QSPR study of OH bond dissociation energy in substituted phenols based on support vector machines
    • Xue, C. X., Zhang, R. S., Liu, H. X., Yao, X. J., Liu, M. C., Hu, Z. D., and Fan, B. T. 2004. An accurate QSPR study of OH bond dissociation energy in substituted phenols based on support vector machines. J. Chem. Inf. Comput. Sci. 44:669-677.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 669-677
    • Xue, C.X.1    Zhang, R.S.2    Liu, H.X.3    Yao, X.J.4    Liu, M.C.5    Hu, Z.D.6    Fan, B.T.7
  • 59
    • 33750321978 scopus 로고    scopus 로고
    • A novel automated lazy learning QSAR (ALL-QSAR) approach:method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models
    • Zhang, S., Golbraikh, A., Oloff, S., Kohn, H., and Tropsha, A. 2006. A novel automated lazy learning QSAR (ALL-QSAR) approach:method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models. J. Chem. Inf. Model 46:1984-1995.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 1984-1995
    • Zhang, S.1    Golbraikh, A.2    Oloff, S.3    Kohn, H.4    Tropsha, A.5
  • 60
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
    • Zheng, W. F., and Tropsha, A. 2000. Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle. J. Chem. Inf. Comput. Sci. 40:185-194.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 185-194
    • Zheng, W.F.1    Tropsha, A.2
  • 61
    • 44449173096 scopus 로고    scopus 로고
    • Zhu, H., Tropsha, A., Fourches, D., Varnek, A., Papa, E., Gramatica, P., Öberg, T., Dao, P., Cherkasov, A., and Tetko, I. G. 2008. Combinational QSAR model of chemical toxicants tested against Tetrahymena pyriformis. J. Chem. Inf. Model. in press.
    • Zhu, H., Tropsha, A., Fourches, D., Varnek, A., Papa, E., Gramatica, P., Öberg, T., Dao, P., Cherkasov, A., and Tetko, I. G. 2008. Combinational QSAR model of chemical toxicants tested against Tetrahymena pyriformis. J. Chem. Inf. Model. in press.


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