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Volumn 22, Issue 11, 2015, Pages 8264-8271

QSAR as a random event: a case of NOAEL

Author keywords

Chronic toxicity; Monte Carlo technique; NOAEL; Optimal descriptor; QSAR

Indexed keywords

MODEL VALIDATION; MOLECULAR ANALYSIS; MONTE CARLO ANALYSIS; OPTIMIZATION; QUANTITATIVE ANALYSIS; TOXICITY;

EID: 84929842142     PISSN: 09441344     EISSN: 16147499     Source Type: Journal    
DOI: 10.1007/s11356-014-3977-2     Document Type: Article
Times cited : (44)

References (35)
  • 1
    • 79151478389 scopus 로고    scopus 로고
    • Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
    • COI: 1:CAS:528:DC%2BC3MXpvVaisg%3D%3D
    • Afantitis A, Melagraki G, Koutentis PA, Sarimveis H, Kollias G (2011) Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks. Eur J Med Chem 46(2):497–508
    • (2011) Eur J Med Chem , vol.46 , Issue.2 , pp. 497-508
    • Afantitis, A.1    Melagraki, G.2    Koutentis, P.A.3    Sarimveis, H.4    Kollias, G.5
  • 2
    • 8844236997 scopus 로고    scopus 로고
    • Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
    • COI: 1:CAS:528:DC%2BD2cXpslCqs7c%3D
    • Contrera JF, Matthews EJ, Kruhlak NL, Benz RD (2004) Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose. Regul Toxicol Pharm 40(3):185–206
    • (2004) Regul Toxicol Pharm , vol.40 , Issue.3 , pp. 185-206
    • Contrera, J.F.1    Matthews, E.J.2    Kruhlak, N.L.3    Benz, R.D.4
  • 3
    • 84898775471 scopus 로고    scopus 로고
    • Subchronic oral and inhalation toxicities: a challenging attempt for modeling and prediction
    • COI: 1:CAS:528:DC%2BC3sXhsVSht7%2FN
    • Dobchev DA, Tulp I, Karelson G, Tamm T, Tämma K, Karelson M (2013) Subchronic oral and inhalation toxicities: a challenging attempt for modeling and prediction. Mol Inf 32(9–10):793–801
    • (2013) Mol Inf , vol.32 , Issue.9-10 , pp. 793-801
    • Dobchev, D.A.1    Tulp, I.2    Karelson, G.3    Tamm, T.4    Tämma, K.5    Karelson, M.6
  • 4
    • 79951931261 scopus 로고    scopus 로고
    • Relation between second and third geometric-arithmetic indices of trees
    • COI: 1:CAS:528:DC%2BC3MXisVaiuro%3D
    • Furtula B, Gutman I (2011) Relation between second and third geometric-arithmetic indices of trees. J Chemometr 25(2):87–91
    • (2011) J Chemometr , vol.25 , Issue.2 , pp. 87-91
    • Furtula, B.1    Gutman, I.2
  • 5
    • 84900496693 scopus 로고    scopus 로고
    • Application of physiologically-based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients
    • COI: 1:CAS:528:DC%2BC2cXotlyjuro%3D
    • Gajewska M, Worth A, Urani C, Briesen H, Schramm K-W (2014) Application of physiologically-based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients. Toxicol Lett 227(3):189–202
    • (2014) Toxicol Lett , vol.227 , Issue.3 , pp. 189-202
    • Gajewska, M.1    Worth, A.2    Urani, C.3    Briesen, H.4    Schramm, K.-W.5
  • 7
    • 84055200116 scopus 로고    scopus 로고
    • QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
    • COI: 1:CAS:528:DC%2BC38XptF2htA%3D%3D
    • Garro-Martinez JC, Duchowicz PR, Estrada MR, Zamarbide GN, Castro EA (2011) QSAR study and molecular design of open-chain enaminones as anticonvulsant agents. Int J Mol Sci 12(12):9354–9368
    • (2011) Int J Mol Sci , vol.12 , Issue.12 , pp. 9354-9368
    • Garro-Martinez, J.C.1    Duchowicz, P.R.2    Estrada, M.R.3    Zamarbide, G.N.4    Castro, E.A.5
  • 8
    • 0036006911 scopus 로고    scopus 로고
    • Beware of q2!
    • COI: 1:CAS:528:DC%2BD3MXpt1art7o%3D
    • Golbraikh A, Tropsha A (2002) Beware of q2! J Mol Graph Model 20(4):269–276
    • (2002) J Mol Graph Model , vol.20 , Issue.4 , pp. 269-276
    • Golbraikh, A.1    Tropsha, A.2
  • 9
    • 84929844193 scopus 로고    scopus 로고
    • QSAR modeling using a set of intermediate-duration oral NOELs (2013)
    • Goto, T., 2013. QSAR modeling using a set of intermediate-duration oral NOELs (2013), PhD thesis, https://etd.library.emory.edu/view/record/pid/emory:d724n
    • (2013) PhD thesis
    • Goto, T.1
  • 10
    • 83655184806 scopus 로고    scopus 로고
    • QSAR on aryl-piperazine derivatives with activity on malaria
    • COI: 1:CAS:528:DC%2BC3MXhs1CgsL3J
    • Ibezim E, Duchowicz PR, Ortiz EV, Castro EA (2012) QSAR on aryl-piperazine derivatives with activity on malaria. Chemometr Intell Lab Syst 110(1):81–88
    • (2012) Chemometr Intell Lab Syst , vol.110 , Issue.1 , pp. 81-88
    • Ibezim, E.1    Duchowicz, P.R.2    Ortiz, E.V.3    Castro, E.A.4
  • 11
    • 0036189753 scopus 로고    scopus 로고
    • Recognition of adverse and nonadverse effects in toxicity studies
    • COI: 1:CAS:528:DC%2BD38XislOntrs%3D
    • Lewis RW, Billington R, Debryune E, Gamer A, Lang B, Carpanini F (2002) Recognition of adverse and nonadverse effects in toxicity studies. Toxicol Path 30(1):66–74
    • (2002) Toxicol Path , vol.30 , Issue.1 , pp. 66-74
    • Lewis, R.W.1    Billington, R.2    Debryune, E.3    Gamer, A.4    Lang, B.5    Carpanini, F.6
  • 13
    • 79959795631 scopus 로고    scopus 로고
    • QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents
    • COI: 1:CAS:528:DC%2BC3MXotlGlur8%3D
    • Mullen LMA, Duchowicz PR, Castro EA (2011) QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents. Chemometr Intell Lab Syst 107(2):269–275
    • (2011) Chemometr Intell Lab Syst , vol.107 , Issue.2 , pp. 269-275
    • Mullen, L.M.A.1    Duchowicz, P.R.2    Castro, E.A.3
  • 14
    • 84880183220 scopus 로고    scopus 로고
    • SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides
    • COI: 1:CAS:528:DC%2BC3sXhsVejtb3E
    • Nesmerak K, Toropov AA, Toropova AP, Kohoutova P, Waisser K (2013) SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides. Eur J Med Chem 67:111–114
    • (2013) Eur J Med Chem , vol.67 , pp. 111-114
    • Nesmerak, K.1    Toropov, A.A.2    Toropova, A.P.3    Kohoutova, P.4    Waisser, K.5
  • 15
    • 84929843457 scopus 로고    scopus 로고
    • OECD, 2007, Guidance document on the validation of (quantitative) structure-activity relationships [(Q)Sar] models
    • OECD, 2007, Guidance document on the validation of (quantitative) structure-activity relationships [(Q)Sar] models, http://www.oecd.org/dataoecd/55/35/38130292.pdf
  • 16
    • 80055096902 scopus 로고    scopus 로고
    • Comparative QSARs for antimalarial endochins: importance of descriptor-thinning and noise reduction prior to feature selection
    • COI: 1:CAS:528:DC%2BC3MXhsVamsb7E
    • Ojha PK, Roy K (2011) Comparative QSARs for antimalarial endochins: importance of descriptor-thinning and noise reduction prior to feature selection. Chemometr Intell Lab Syst 109(2):146–161
    • (2011) Chemometr Intell Lab Syst , vol.109 , Issue.2 , pp. 146-161
    • Ojha, P.K.1    Roy, K.2
  • 17
    • 84862593778 scopus 로고    scopus 로고
    • Toxicological screening
    • COI: 1:STN:280:DC%2BC3MnpsFyjsQ%3D%3D
    • Parasuraman S (2011) Toxicological screening. J Pharmacol Pharmacoth 2(2):74–79
    • (2011) J Pharmacol Pharmacoth , vol.2 , Issue.2 , pp. 74-79
    • Parasuraman, S.1
  • 18
    • 84865655708 scopus 로고    scopus 로고
    • A new way in deciding NOAEL based on the findings from GLP-toxicity test
    • Park Y-C, Cho M-H (2011) A new way in deciding NOAEL based on the findings from GLP-toxicity test. Toxicol Res 27(3):133–135
    • (2011) Toxicol Res , vol.27 , Issue.3 , pp. 133-135
    • Park, Y.-C.1    Cho, M.-H.2
  • 19
    • 84861180195 scopus 로고    scopus 로고
    • Electrotopological state atom (E-state) index in drug design, QSAR, property prediction and toxicity assessment
    • COI: 1:CAS:528:DC%2BC38XoslSht7Y%3D
    • Roy K, Mitra I (2012) Electrotopological state atom (E-state) index in drug design, QSAR, property prediction and toxicity assessment. Curr Comput-Aid Drug Des 8(2):135–158
    • (2012) Curr Comput-Aid Drug Des , vol.8 , Issue.2 , pp. 135-158
    • Roy, K.1    Mitra, I.2
  • 20
    • 36749045167 scopus 로고    scopus 로고
    • Exploring the impact of size of training sets for the development of predictive QSAR models
    • COI: 1:CAS:528:DC%2BD2sXhsVSgsrbF
    • Roy PP, Leonard JT, Roy K (2008) Exploring the impact of size of training sets for the development of predictive QSAR models. Chemometr Intell Lab Syst 90(1):31–42
    • (2008) Chemometr Intell Lab Syst , vol.90 , Issue.1 , pp. 31-42
    • Roy, P.P.1    Leonard, J.T.2    Roy, K.3
  • 21
    • 84868210651 scopus 로고    scopus 로고
    • 2 (rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models
    • COI: 1:CAS:528:DC%2BC38Xhs1Wnt7%2FI
    • 2 (rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models. Chemometr Intell Lab Syst 118:200–210
    • (2012) Chemometr Intell Lab Syst , vol.118 , pp. 200-210
    • Roy, K.1    Mitra, I.2    Ojha, P.K.3    Kar, S.4    Das, R.N.5    Kabir, H.6
  • 22
    • 84857514268 scopus 로고    scopus 로고
    • Comparative studies on some metrics for external validation of QSPR models
    • COI: 1:CAS:528:DC%2BC3MXhs1OjtbnL
    • Roy K, Mitra I, Kar S, Ojha PK, Das RN, Kabir H (2012b) Comparative studies on some metrics for external validation of QSPR models. J Chem Inf Model 52(2):396–408
    • (2012) J Chem Inf Model , vol.52 , Issue.2 , pp. 396-408
    • Roy, K.1    Mitra, I.2    Kar, S.3    Ojha, P.K.4    Das, R.N.5    Kabir, H.6
  • 23
    • 77957771774 scopus 로고    scopus 로고
    • Chronic oral LOAEL prediction by using a commercially available computational QSAR tool
    • COI: 1:CAS:528:DC%2BC3cXjtFWltLY%3D
    • Rupp B, Appel KE, Gundert-Remy U (2010) Chronic oral LOAEL prediction by using a commercially available computational QSAR tool. Arch Toxicol 84(9):681–688
    • (2010) Arch Toxicol , vol.84 , Issue.9 , pp. 681-688
    • Rupp, B.1    Appel, K.E.2    Gundert-Remy, U.3
  • 24
    • 64249141039 scopus 로고    scopus 로고
    • QSPR modeling bioconcentration factor (BCF) by balance of correlations
    • COI: 1:CAS:528:DC%2BD1MXkslyjuro%3D
    • Toropov AA, Toropova AP, Benfenati E (2009) QSPR modeling bioconcentration factor (BCF) by balance of correlations. Eur J Med Chem 44(6):2544–2551
    • (2009) Eur J Med Chem , vol.44 , Issue.6 , pp. 2544-2551
    • Toropov, A.A.1    Toropova, A.P.2    Benfenati, E.3
  • 26
    • 84886946583 scopus 로고    scopus 로고
    • Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles
    • COI: 1:CAS:528:DC%2BC3sXhs12ltbfI
    • Toropova AP, Toropov AA (2013) Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles. Chemosphere 93(10):2650–2655
    • (2013) Chemosphere , vol.93 , Issue.10 , pp. 2650-2655
    • Toropova, A.P.1    Toropov, A.A.2
  • 27
    • 84887307233 scopus 로고    scopus 로고
    • CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method
    • COI: 1:CAS:528:DC%2BC2cXltFygsA%3D%3D
    • Toropova AP, Toropov AA (2014) CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method. Eur J Pharm Sci 52(1):21–25
    • (2014) Eur J Pharm Sci , vol.52 , Issue.1 , pp. 21-25
    • Toropova, A.P.1    Toropov, A.A.2
  • 28
    • 79959742537 scopus 로고    scopus 로고
    • CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats
    • COI: 1:CAS:528:DC%2BC3MXnt1eit7c%3D
    • Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J (2011) CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J Comput Chem 32(12):2727–2733
    • (2011) J Comput Chem , vol.32 , Issue.12 , pp. 2727-2733
    • Toropova, A.P.1    Toropov, A.A.2    Benfenati, E.3    Gini, G.4    Leszczynska, D.5    Leszczynski, J.6
  • 29
    • 84872580195 scopus 로고    scopus 로고
    • SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
    • Veselinović AM, Milosavljević JB, Toropov AA, Nikolić GM (2013a) SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL. Eur J Pharm Sci 48(3):532–541
    • (2013) Eur J Pharm Sci , vol.48 , Issue.3 , pp. 532-541
    • Veselinović, A.M.1    Milosavljević, J.B.2    Toropov, A.A.3    Nikolić, G.M.4
  • 30
    • 84873716367 scopus 로고    scopus 로고
    • SMILES-Based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines
    • Veselinović AM, Milosavljević JB, Toropov AA, Nikolić GM (2013b) SMILES-Based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines. Arch Pharm 346:134–139
    • (2013) Arch Pharm , vol.346 , pp. 134-139
    • Veselinović, A.M.1    Milosavljević, J.B.2    Toropov, A.A.3    Nikolić, G.M.4
  • 31
    • 78751575350 scopus 로고    scopus 로고
    • Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms
    • Wang Y-J, Dou J, Cross KP, Valerio LG (2011) Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms. Regul Toxicol Pharm 59(1):111–124
    • (2011) Regul Toxicol Pharm , vol.59 , Issue.1 , pp. 111-124
    • Wang, Y.-J.1    Dou, J.2    Cross, K.P.3    Valerio, L.G.4
  • 32
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • COI: 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
    • Weininger D (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 28:31–36
    • (1988) J Chem Inf Comput Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 33
    • 0000144425 scopus 로고
    • Smiles. 3. Depict. Graphical depiction of chemical structures
    • COI: 1:CAS:528:DyaK3cXkvFKlsbo%3D
    • Weininger D (1990) Smiles. 3. Depict. Graphical depiction of chemical structures. J Chem Inf Comput Sci 30(3):237–243
    • (1990) J Chem Inf Comput Sci , vol.30 , Issue.3 , pp. 237-243
    • Weininger, D.1
  • 34
    • 0024664539 scopus 로고
    • SMILES. 2. Algorithm for generation of unique SMILES notation
    • COI: 1:CAS:528:DyaL1MXitFWlt7s%3D
    • Weininger D, Weininger A, Weininger JL (1989) SMILES. 2. Algorithm for generation of unique SMILES notation. J Chem Inf Comput Sci 29:97–101
    • (1989) J Chem Inf Comput Sci , vol.29 , pp. 97-101
    • Weininger, D.1    Weininger, A.2    Weininger, J.L.3
  • 35
    • 69249097465 scopus 로고    scopus 로고
    • A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents
    • COI: 1:CAS:528:DC%2BD1MXhtVKrtLvL
    • Zhu H, Ye L, Richard A, Golbraikh A, Wright FA, Rusyn I, Tropsha A (2009) A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents. Environ Health Persp 117(8):1257–1264
    • (2009) Environ Health Persp , vol.117 , Issue.8 , pp. 1257-1264
    • Zhu, H.1    Ye, L.2    Richard, A.3    Golbraikh, A.4    Wright, F.A.5    Rusyn, I.6    Tropsha, A.7


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