메뉴 건너뛰기




Volumn 26, Issue 3, 2015, Pages 217-243

Erratum to: SAR and QSAR in Environmental Research(SAR and QSAR in Environmental Research, (2015), 26, 1-3, 217-243, 10.1080/1062936X.2015.1018938);A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas)

Author keywords

aquatic toxicity; fathead minnow; kNN; QSAR; REACH; similarity

Indexed keywords

COMPUTATIONAL CHEMISTRY; FISH; GENETIC ALGORITHMS; MOLECULAR GRAPHICS; NEAREST NEIGHBOR SEARCH; PRINCIPAL COMPONENT ANALYSIS; TOXICITY;

EID: 84925175099     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2015.1035056     Document Type: Erratum
Times cited : (69)

References (71)
  • 1
    • 85195102923 scopus 로고    scopus 로고
    • Regulation (EC) No 1907/2006. 2006, pp. 1–849.
    • (2006) , pp. 1-849
  • 3
    • 85195019141 scopus 로고    scopus 로고
    • The Organization for Economic Development and Co-operation
    • OECD. The Organization for Economic Development and Co-operation, Guidance document on the validation of (quantitative) structure-activity relationships [(Q)SAR] models, The Organization for Economic Development and Co-operation, ENV/JM/MONO(2007)2, 2007; available at http://www.oecd.org/officialdocuments/publicdisplaydocumentpdf/?doclanguage=en&cote=env/jm/mono(2007)2.
    • (2007) The Organization for Economic Development and Co-operation, ENV/JM/MONO(2007)2
  • 4
    • 0030981036 scopus 로고    scopus 로고
    • Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow
    • 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
  • 5
    • 77952663843 scopus 로고    scopus 로고
    • Support vector machine (SVM) as alternative tool to assign acute aquatic toxicity warning labels to chemicals
    • L. Michielan, L. Pireddu, M. Floris, and S. Moro, Support vector machine (SVM) as alternative tool to assign acute aquatic toxicity warning labels to chemicals, Mol. Inform. 29 (2010), pp. 51–64.
    • (2010) Mol. Inform. , vol.29 , pp. 51-64
    • Michielan, L.1    Pireddu, L.2    Floris, M.3    Moro, S.4
  • 6
    • 84902273124 scopus 로고    scopus 로고
    • Discriminating toxicant classes by mode of action: 4. Baseline and excess toxicity
    • M. Nendza, M. Müller, and A. Wenzel, Discriminating toxicant classes by mode of action: 4. Baseline and excess toxicity, SAR QSAR Environ. Res. 25 (2014), pp. 393–405.
    • (2014) SAR QSAR Environ. Res. , vol.25 , pp. 393-405
    • Nendza, M.1    Müller, M.2    Wenzel, A.3
  • 8
    • 4344718891 scopus 로고    scopus 로고
    • Quantitative structure–activity relationship for aromatic hydrocarbons on freshwater fish
    • W.D. Marzio and M.E. Saenz, Quantitative structure–activity relationship for aromatic hydrocarbons on freshwater fish, Ecotoxicol. Environ. Saf. 59 (2004), pp. 256–262.
    • (2004) Ecotoxicol. Environ. Saf. , vol.59 , pp. 256-262
    • Marzio, W.D.1    Saenz, M.E.2
  • 9
    • 0043269278 scopus 로고    scopus 로고
    • E-state modeling of fish toxicity independent of 3D structure information
    • K. Rose and L.H. Hall, E-state modeling of fish toxicity independent of 3D structure information, SAR QSAR Environ. Res. 14 (2003), pp. 113–129.
    • (2003) SAR QSAR Environ. Res. , vol.14 , pp. 113-129
    • Rose, K.1    Hall, L.H.2
  • 12
    • 0021707752 scopus 로고
    • A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters
    • S.C. Basak, D.P. Gieschen, and V.R. Magnuson, A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters, Environ. Toxicol. Chem. 3 (1984), pp. 191–199.
    • (1984) Environ. Toxicol. Chem. , vol.3 , pp. 191-199
    • Basak, S.C.1    Gieschen, D.P.2    Magnuson, V.R.3
  • 14
    • 0000941392 scopus 로고
    • Structure-toxicity relationships for industrial chemicals causing type (II) narcosis syndrome
    • Kaiser K.L.E., (ed), Springer, The Netherlands:
    • G.D. Veith and S.J. Broderius, Structure-toxicity relationships for industrial chemicals causing type (II) narcosis syndrome, in QSAR in Environmental Toxicology, K.L.E. Kaiser, ed., Springer, The Netherlands, 1987, pp. 385–391.
    • (1987) QSAR in Environmental Toxicology , pp. 385-391
    • Veith, G.D.1    Broderius, S.J.2
  • 15
    • 0020971444 scopus 로고
    • 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
  • 16
    • 0031008956 scopus 로고    scopus 로고
    • Structure-activity relationships for Pimephales and Tetrahymena: A mechanism of action approach
    • A.P. Bearden and T.W. Schultz, Structure-activity relationships for Pimephales and Tetrahymena: A mechanism of action approach, Environ. Toxicol. Chem. 16(1997) (1997), pp. 1311–1317.
    • (1997) Environ. Toxicol. Chem. , vol.16 , Issue.1997 , pp. 1311-1317
    • Bearden, A.P.1    Schultz, T.W.2
  • 18
    • 33646472417 scopus 로고    scopus 로고
    • 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
  • 19
    • 84857083392 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 15. Development of predictive models for toxicity of organic chemicals against fathead minnow using second-generation ETA indices
    • K. Roy and R.N. Das, QSTR with extended topochemical atom (ETA) indices. 15. Development of predictive models for toxicity of organic chemicals against fathead minnow using second-generation ETA indices, SAR QSAR Environ. Res. 23 (2012), pp. 125–140.
    • (2012) SAR QSAR Environ. Res. , vol.23 , pp. 125-140
    • Roy, K.1    Das, R.N.2
  • 20
    • 84863147203 scopus 로고    scopus 로고
    • Prediction of acute toxicity to fathead minnow by local model based QSAR and global QSAR approaches
    • Y.-Y. In, S.-K. Lee, P.-J. Kim, and K.-T. No, Prediction of acute toxicity to fathead minnow by local model based QSAR and global QSAR approaches, Bull. Korean Chem. Soc. 33 (2012), pp. 613–619.
    • (2012) Bull. Korean Chem. Soc. , vol.33 , pp. 613-619
    • In, Y.-Y.1    Lee, S.-K.2    Kim, P.-J.3    No, K.-T.4
  • 22
    • 17644428023 scopus 로고    scopus 로고
    • 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
  • 23
    • 0032842090 scopus 로고    scopus 로고
    • Prediction of fathead minnow acute toxicity of organic compounds from molecular structure
    • D.V. Eldred, C.L. Weikel, P.C. Jurs, and K.L.E. Kaiser, Prediction of fathead minnow acute toxicity of organic compounds from molecular structure, Chem. Res. Toxicol. 12 (1999), pp. 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
  • 25
    • 78650200810 scopus 로고    scopus 로고
    • Consensus QSAR related to global or MOA models: Application to acute toxicity for fish
    • S. Lozano, M.-P. Halm-Lemeille, A. Lepailleur, S. Rault, and R. Bureau, Consensus QSAR related to global or MOA models: Application to acute toxicity for fish, Mol. Inform. 29 (2010), pp. 803–813.
    • (2010) Mol. Inform. , vol.29 , pp. 803-813
    • Lozano, S.1    Halm-Lemeille, M.-P.2    Lepailleur, A.3    Rault, S.4    Bureau, R.5
  • 26
    • 34547488018 scopus 로고    scopus 로고
    • Grid computing for the estimation of toxicity: Acute toxicity on fathead minnow (Pimephales promelas)
    • Dubitzky W., Schuster A., Sloot P., Schroeder M., Romberg M., (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. Sloot, M. Schroeder, and M. Romberg, eds., Springer, Berlin, 2007, pp. 60–74
    • (2007) 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
  • 27
    • 0026078787 scopus 로고
    • QSAR modelling of the ERL-D fathead minnow acute toxicity database
    • M. Nendza and C.L. Russom, QSAR modelling of the ERL-D fathead minnow acute toxicity database, Xenobiotica 21 (1991), pp. 147–170.
    • (1991) Xenobiotica , vol.21 , pp. 147-170
    • Nendza, M.1    Russom, C.L.2
  • 28
    • 26944468691 scopus 로고    scopus 로고
    • 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
  • 30
    • 85195048968 scopus 로고    scopus 로고
    • Milano, Italy: Istituto di Ricerche Farmacologiche Mario Negri
    • VEGA Non-Interactive Client. Milano, Italy: Istituto di Ricerche Farmacologiche Mario Negri; available at http://www.vega-qsar.eu/index.php.
  • 31
    • 77956396770 scopus 로고    scopus 로고
    • Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow
    • Y. Wang, M. Zheng, J. Xiao, Y. Lu, F. Wang, J. Lu, X. Luo, W. Zhu, H. Jiang, and K. Chen, Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow, SAR QSAR Environ. Res. 21 (2010), pp. 559–570.
    • (2010) SAR QSAR Environ. Res. , vol.21 , pp. 559-570
    • Wang, Y.1    Zheng, M.2    Xiao, J.3    Lu, Y.4    Wang, F.5    Lu, J.6    Luo, X.7    Zhu, W.8    Jiang, H.9    Chen, K.10
  • 32
    • 0037362116 scopus 로고    scopus 로고
    • Tuning neural and fuzzy-neural networks for toxicity modeling
    • P. Mazzatorta, E. Benfenati, C.-D. Neagu, and G. Gini, Tuning neural and fuzzy-neural networks for toxicity modeling, J. Chem. Inf. Model. 43 (2003), pp. 513–518.
    • (2003) J. Chem. Inf. Model. , vol.43 , pp. 513-518
    • Mazzatorta, P.1    Benfenati, E.2    Neagu, C.-D.3    Gini, G.4
  • 34
    • 30944432548 scopus 로고    scopus 로고
    • A new strategy for using supervised artificial neural networks in QSAR
    • J. Devillers, A new strategy for using supervised artificial neural networks in QSAR, SAR QSAR Environ. Res. 16 (2005), pp. 433–442.
    • (2005) SAR QSAR Environ. Res. , vol.16 , pp. 433-442
    • Devillers, J.1
  • 35
    • 3242697755 scopus 로고    scopus 로고
    • 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
  • 36
    • 10044293032 scopus 로고    scopus 로고
    • Combining unsupervised and supervised artificial neural networks to predict aquatic toxicity
    • G. Gini, M.V. Craciun, C. Konig, and E. Benfenati, Combining unsupervised and supervised artificial neural networks to predict aquatic toxicity, J. Chem. Inf. Model. 44 (2004), pp. 1897–1902.
    • (2004) J. Chem. Inf. Model. , vol.44 , pp. 1897-1902
    • Gini, G.1    Craciun, M.V.2    Konig, C.3    Benfenati, E.4
  • 37
    • 44149098225 scopus 로고    scopus 로고
    • 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
  • 38
    • 0034012820 scopus 로고    scopus 로고
    • Multiple computer-automated structure evaluation study of aquatic toxicity II. Fathead minnow
    • G. Klopman, R. Saiakhov, and H.S. Rosenkranz, Multiple computer-automated structure evaluation study of aquatic toxicity II. Fathead minnow, Environ. Toxicol. Chem. 19 (2000), pp. 441–447.
    • (2000) Environ. Toxicol. Chem. , vol.19 , pp. 441-447
    • Klopman, G.1    Saiakhov, R.2    Rosenkranz, H.S.3
  • 40
    • 85195066020 scopus 로고    scopus 로고
    • U.S. Environmental Protection Agency
    • US EPA. U.S. Environmental Protection Agency, ECOTOX Database, Release 4.0; available at http://cfpub.epa.gov/ecotox/.
    • ECOTOX Database, Release 4.0
  • 41
    • 85195039502 scopus 로고    scopus 로고
    • European Centre for Ecotoxicology and Toxicology Of Chemicals
    • ECETOC. European Centre for Ecotoxicology and Toxicology Of Chemicals, TR 091 - ECETOC Aquatic Toxicity (EAT) database. 2003; available at http://www.ecetoc.org/technical-reports.
    • (2003) TR 091 - ECETOC Aquatic Toxicity (EAT) database
  • 42
    • 79954504377 scopus 로고    scopus 로고
    • Organisation for Economic Co-operation and Development
    • The OECD QSAR Toolbox for Grouping Chemicals into Categories. Organisation for Economic Co-operation and Development, 2010; available at http://www.qsartoolbox.org/.
    • (2010)
  • 44
    • 84885838418 scopus 로고    scopus 로고
    • Royal Society of Chemistry, ChemSpider; available at http://www.chemspider.com.
    • ChemSpider
  • 47
    • 85195075234 scopus 로고    scopus 로고
    • Sigma-Aldrich Co.; available at http://www.sigmaaldrich.com.
  • 49
    • 85195105572 scopus 로고    scopus 로고
    • Milano Chemometrics and QSAR Research Group
    • MICHEM. Milano Chemometrics and QSAR Research Group, Acute toxicity to fish dataset; available at http://michem.disat.unimib.it/chm/download/toxicityfish.htm.
    • Acute toxicity to fish dataset
  • 51
    • 84953719832 scopus 로고    scopus 로고
    • Distances and other dissimilarity measures in chemometrics
    • John Wiley & Sons, Accepted for publication
    • R. Todeschini, D. Ballabio, and V. Consonni, Distances and other dissimilarity measures in chemometrics, in Encyclopedia of Analytical Chemistry, John Wiley & Sons, Accepted for publication.
    • Encyclopedia of Analytical Chemistry
    • Todeschini, R.1    Ballabio, D.2    Consonni, V.3
  • 52
    • 84861521242 scopus 로고    scopus 로고
    • Comparison of different approaches to define the applicability domain of QSAR models
    • F. Sahigara, K. Mansouri, D. Ballabio, A. Mauri, V. Consonni, and R. Todeschini, Comparison of different approaches to define the applicability domain of QSAR models, Molecules 17 (2012), pp. 4791–4810.
    • (2012) Molecules , vol.17 , pp. 4791-4810
    • Sahigara, F.1    Mansouri, K.2    Ballabio, D.3    Mauri, A.4    Consonni, V.5    Todeschini, R.6
  • 53
    • 84879995135 scopus 로고    scopus 로고
    • Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions
    • F. Sahigara, D. Ballabio, R. Todeschini, and V. Consonni, Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions, J. Cheminformatics 5 (2013), p. 27.
    • (2013) J. Cheminformatics , vol.5 , pp. 27
    • Sahigara, F.1    Ballabio, D.2    Todeschini, R.3    Consonni, V.4
  • 54
    • 10044263240 scopus 로고    scopus 로고
    • Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR
    • R.P. Sheridan, B.P. Feuston, V.N. Maiorov, and S.K. Kearsley, Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR, J. Chem. Inf. Model. 44 (2004), pp. 1912–1928.
    • (2004) J. Chem. Inf. Model. , vol.44 , pp. 1912-1928
    • Sheridan, R.P.1    Feuston, B.P.2    Maiorov, V.N.3    Kearsley, S.K.4
  • 55
    • 84900527515 scopus 로고    scopus 로고
    • Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN Method, ATLA — Altern
    • M. Cassotti, D. Ballabio, V. Consonni, A. Mauri, I.V. Tetko, and R. Todeschini, Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN Method, ATLA — Altern, Lab. Anim. 42 (2014), pp. 31–41.
    • (2014) Lab. Anim. , vol.42 , pp. 31-41
    • Cassotti, M.1    Ballabio, D.2    Consonni, V.3    Mauri, A.4    Tetko, I.V.5    Todeschini, R.6
  • 56
    • 0345019845 scopus 로고    scopus 로고
    • Genetic algorithms applied to feature selection in PLS regression: How and when to use them
    • R. Leardi and A.L. González, Genetic algorithms applied to feature selection in PLS regression: How and when to use them, Chemom. Intell. Lab. Syst. 41 (1998), pp. 195–207.
    • (1998) Chemom. Intell. Lab. Syst. , vol.41 , pp. 195-207
    • Leardi, R.1    González, A.L.2
  • 57
    • 68149182282 scopus 로고    scopus 로고
    • Comments on the definition of the Q2 parameter for QSAR validation
    • V. Consonni, D. Ballabio, and R. Todeschini, Comments on the definition of the Q2 parameter for QSAR validation, J. Chem. Inf. Model. 49 (2009), pp. 1669–1678.
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1669-1678
    • Consonni, V.1    Ballabio, D.2    Todeschini, R.3
  • 58
    • 85195092532 scopus 로고    scopus 로고
    • Natick, MA, USA: MathWorks Inc
    • MATLAB. Natick, MA, USA: MathWorks Inc., 2012.
    • (2012)
  • 59
  • 60
    • 85195038932 scopus 로고    scopus 로고
    • UFZ Department of Ecological, Chemistry, Leipzig:
    • Chemical Properties Estimation Software System, ChemProp, UFZ Department of Ecological, Chemistry, Leipzig, 2013.
    • (2013) ChemProp
  • 62
    • 0028266406 scopus 로고
    • Comparison of reliability of log P values for drugs calculated by several methods
    • I. Moriguchi, S. Hirono, I. Nakagome, and H. Hirano, Comparison of reliability of log P values for drugs calculated by several methods, Chem. Pharm. Bull. 42 (1994), pp. 976–978.
    • (1994) Chem. Pharm. Bull. , vol.42 , pp. 976-978
    • Moriguchi, I.1    Hirono, S.2    Nakagome, I.3    Hirano, H.4
  • 63
    • 0011479353 scopus 로고
    • Topological indices based on neighborhood symmetry: Chemical and biological applications
    • king R.B., (ed), Elsevier, Amsterdam, The Netherlands:
    • V.R. Magnuson, D.K. Harriss, and S.C. Basak, Topological indices based on neighborhood symmetry: Chemical and biological applications, in Studies in Physical and Theoretical Chemistry, R.B. king, ed.,Elsevier, Amsterdam, The Netherlands, 1983, pp. 178–191.
    • (1983) Studies in Physical and Theoretical Chemistry , pp. 178-191
    • Magnuson, V.R.1    Harriss, D.K.2    Basak, S.C.3
  • 64
    • 0021278802 scopus 로고
    • Comparative study of lipophilicity versus topological molecular descriptors in biological correlations
    • S.C. Basak, D.K. Harriss, and V.R. Magnuson, Comparative study of lipophilicity versus topological molecular descriptors in biological correlations, J. Pharm. Sci. 73 (1984), pp. 429–437.
    • (1984) J. Pharm. Sci. , vol.73 , pp. 429-437
    • Basak, S.C.1    Harriss, D.K.2    Magnuson, V.R.3
  • 65
    • 0029404240 scopus 로고
    • Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information
    • L.H. Hall and L.B. Kier, Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information, J. Chem. Inf. Model. 35 (1995), pp. 1039–1045.
    • (1995) J. Chem. Inf. Model. , vol.35 , pp. 1039-1045
    • Hall, L.H.1    Kier, L.B.2
  • 66
    • 0029406724 scopus 로고
    • Molecular similarity based on novel atom-type electrotopological state indices
    • L.H. Hall, L.B. Kier, and B.B. Brown, Molecular similarity based on novel atom-type electrotopological state indices, J. Chem. Inf. Comput. Sci. 35 (1995), pp. 1074–1080.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 1074-1080
    • Hall, L.H.1    Kier, L.B.2    Brown, B.B.3
  • 67
    • 12344303439 scopus 로고    scopus 로고
    • Performance of Kier-Hall E-state descriptors in quantitative structure activity relationship (QSAR) studies of multifunctional molecules
    • D. Butina, Performance of Kier-Hall E-state descriptors in quantitative structure activity relationship (QSAR) studies of multifunctional molecules, Molecules 9 (2004), pp. 1004–1009.
    • (2004) Molecules , vol.9 , pp. 1004-1009
    • Butina, D.1
  • 71
    • 77951028114 scopus 로고    scopus 로고
    • Principles of proper validation: Use and abuse of re-sampling for validation
    • K.H. Esbensen and P. Geladi, Principles of proper validation: Use and abuse of re-sampling for validation, J. Chemom. 24 (2010), pp. 168–187.
    • (2010) J. Chemom. , vol.24 , pp. 168-187
    • Esbensen, K.H.1    Geladi, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.