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Volumn 15, Issue 3, 2011, Pages 645-653

QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine

Author keywords

Chemometrics; Genetic algorithms; Hepatitis C virus (HCV); Multiple linear regressions; QSAR; Support vector machine

Indexed keywords

2 ME PIPERIDINE; 2 ME PYRROLIDINE; HEPATITIS C VIRUS POLYMERASE INHIBITOR; MORPHOLINE; NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE INHIBITOR; PIPERIDINE; PYRROLIDINE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 80051594196     PISSN: 13811991     EISSN: 1573501X     Source Type: Journal    
DOI: 10.1007/s11030-010-9283-0     Document Type: Article
Times cited : (26)

References (48)
  • 3
    • 1242351898 scopus 로고    scopus 로고
    • The hepatitis C virus replicase: Insights into RNA-dependent RNA replication and prospects for rational drug design
    • DOI 10.2174/1385272043485963
    • DN Frick 2004 The hepatitis C virus replicase: insights into RNA-dependent RNA replication and prospects for rational drug design Curr Org Chem 8 223 241 10.2174/1385272043485963 1:CAS:528:DC%2BD2cXhs1Wisr8%3D 10.2174/1385272043485963 (Pubitemid 38240217)
    • (2004) Current Organic Chemistry , vol.8 , Issue.3 , pp. 223-241
    • Frick, D.N.1
  • 10
    • 0036311211 scopus 로고    scopus 로고
    • QSAR studies on biological activity of piritrexim analogues against pc DHFR
    • DOI 10.1016/S0968-0896(02)00159-1, PII S0968089602001591
    • VK Agrawal R Sohgaura PV Khadikar 2002 QSAR studies on biological activity of piritrexim analogues against pc DHFR Bioorg Med Chem 10 2919 2926 12110313 10.1016/S0968-0896(02)00159-1 1:CAS:528:DC%2BD38XltFahtbw%3D 10.1016/S0968-0896(02)00159-1 (Pubitemid 34761870)
    • (2002) Bioorganic and Medicinal Chemistry , vol.10 , Issue.9 , pp. 2919-2926
    • Agrawal, V.K.1    Sohgaura, R.2    Khadikar, P.V.3
  • 11
    • 44149097372 scopus 로고    scopus 로고
    • Prediction of melting point for drug-like compounds using principal component-genetic algorithm-artificial neural network
    • A Habibi-Yangjeh E Pourbasheer M Danandeh-Jenagharad 2008 Prediction of melting point for drug-like compounds using principal component-genetic algorithm-artificial neural network Bull Korean Chem Soc 29 833 841 10.5012/bkcs.2008.29.4.833 1:CAS:528:DC%2BD1cXmtlaqtrs%3D (Pubitemid 351716452)
    • (2008) Bulletin of the Korean Chemical Society , vol.29 , Issue.4 , pp. 833-841
    • Habibi-Yangjeh, A.1    Pourbasheer, E.2    Danandeh-Jenagharad, M.3
  • 12
    • 0036166633 scopus 로고    scopus 로고
    • QSAR study on toxicity to aqueous organisms using the PI index
    • DOI 10.1016/S0968-0896(01)00375-3, PII S0968089601003753
    • PV Khadikar A Phadnis A Shrivastava 2002 QSAR study on toxicity to aqueous organisms using the PI index Bioorg Med Chem 10 1181 1188 11836129 10.1016/S0968-0896(01)00375-3 1:CAS:528:DC%2BD38XhtVKhtLY%3D 10.1016/S0968-0896(01)00375-3 (Pubitemid 34139933)
    • (2002) Bioorganic and Medicinal Chemistry , vol.10 , Issue.4 , pp. 1181-1188
    • Khadikar, P.V.1    Phadnis, A.2    Shrivastava, A.3
  • 13
    • 77954670462 scopus 로고    scopus 로고
    • A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
    • 19484370 10.1007/s11030-009-9163-7 1:CAS:528:DC%2BC3cXksFSltb0%3D 10.1007/s11030-009-9163-7
    • A Afantitis G Melagraki H Sarimveis PA Koutentis O Igglessi-Markopoulou G Kollias 2010 A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs Mol Divers 14 225 235 19484370 10.1007/s11030-009-9163-7 1:CAS:528:DC%2BC3cXksFSltb0%3D 10.1007/s11030-009-9163-7
    • (2010) Mol Divers , vol.14 , pp. 225-235
    • Afantitis, A.1    Melagraki, G.2    Sarimveis, H.3    Koutentis, P.A.4    Igglessi-Markopoulou, O.5    Kollias, G.6
  • 14
    • 67649784530 scopus 로고    scopus 로고
    • Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors
    • 10.1016/j.chemolab.2009.04.012 1:CAS:528:DC%2BD1MXosVWktrY%3D 10.1016/j.chemolab.2009.04.012
    • N Hernandez R Kiralj MMC Ferreira I Talavera 2009 Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors Chemomet Intell Lab 98 65 77 10.1016/j.chemolab.2009.04.012 1:CAS:528:DC%2BD1MXosVWktrY%3D 10.1016/j.chemolab.2009.04.012
    • (2009) Chemomet Intell Lab , vol.98 , pp. 65-77
    • Hernandez, N.1    Kiralj, R.2    Ferreira, M.M.C.3    Talavera, I.4
  • 15
    • 69349103354 scopus 로고    scopus 로고
    • An improved QSPR study of standard formation enthalpies of acyclic alkanes based on artificial neural networks and genetic algorithm
    • 10.1016/j.chemolab.2009.06.003 1:CAS:528:DC%2BD1MXhtV2ju77O 10.1016/j.chemolab.2009.06.003
    • YX Zhang 2009 An improved QSPR study of standard formation enthalpies of acyclic alkanes based on artificial neural networks and genetic algorithm Chemomet Intell Lab 98 162 172 10.1016/j.chemolab.2009.06.003 1:CAS:528:DC%2BD1MXhtV2ju77O 10.1016/j.chemolab.2009.06.003
    • (2009) Chemomet Intell Lab , vol.98 , pp. 162-172
    • Zhang, Y.X.1
  • 16
    • 58549107560 scopus 로고    scopus 로고
    • Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water
    • 10.1007/s00706-008-0049-7 1:CAS:528:DC%2BD1MXlvFCqsw%3D%3D 10.1007/s00706-008-0049-7
    • A Habibi-Yangjeh E Pourbasheer M Danandeh-Jenagharad 2009 Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water Monatsh Chem 140 15 27 10.1007/s00706-008-0049-7 1:CAS:528:DC%2BD1MXlvFCqsw%3D%3D 10.1007/s00706-008-0049-7
    • (2009) Monatsh Chem , vol.140 , pp. 15-27
    • Habibi-Yangjeh, A.1    Pourbasheer, E.2    Danandeh-Jenagharad, M.3
  • 17
    • 29944436858 scopus 로고    scopus 로고
    • Prediction of ozone tropospheric degradation rate constant of organic compounds by using artificial neural networks
    • DOI 10.1016/j.aca.2005.09.033, PII S0003267005015709
    • MH Fatemi 2006 Prediction of ozone tropospheric degradation rate constant of organic compounds by using artificial neural networks Anal Chim Acta 556 355 363 10.1016/j.aca.2005.09.033 1:CAS:528:DC%2BD28Xhs12jtQ%3D%3D 10.1016/j.aca.2005.09.033 (Pubitemid 43042557)
    • (2006) Analytica Chimica Acta , vol.556 , Issue.2 , pp. 355-363
    • Fatemi, M.H.1
  • 20
    • 28844500372 scopus 로고    scopus 로고
    • Application of support vector machine (SVM) for prediction toxic activity of different data sets
    • DOI 10.1016/j.tox.2005.08.019, PII S0300483X05004270
    • CY Zhao HX Zhang XY Zhang MC Liu ZD Hu BT Fan 2006 Application of support vector machine (SVM) for prediction toxic activity of different data sets Toxicology 217 105 119 16213080 10.1016/j.tox.2005.08.019 1:CAS:528: DC%2BD2MXhtlSjsr3K 10.1016/j.tox.2005.08.019 (Pubitemid 41773826)
    • (2006) Toxicology , vol.217 , Issue.2-3 , pp. 105-119
    • Zhao, C.Y.1    Zhang, H.X.2    Zhang, X.Y.3    Liu, M.C.4    Hu, Z.D.5    Fan, B.T.6
  • 21
    • 67349191880 scopus 로고    scopus 로고
    • Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector machine
    • 19144466 10.1016/j.jhazmat.2008.11.097 1:CAS:528:DC%2BD1MXlvFKisb8%3D 10.1016/j.jhazmat.2008.11.097
    • S Riahi E Pourbasheer MR Ganjali P Norouzi 2009 Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: concerns to support vector machine J Hazard Mater 166 853 859 19144466 10.1016/j.jhazmat.2008.11.097 1:CAS:528: DC%2BD1MXlvFKisb8%3D 10.1016/j.jhazmat.2008.11.097
    • (2009) J Hazard Mater , vol.166 , pp. 853-859
    • Riahi, S.1    Pourbasheer, E.2    Ganjali, M.R.3    Norouzi, P.4
  • 22
    • 67349148570 scopus 로고    scopus 로고
    • Selecting the best variables for classifying production batches into two quality levels
    • 10.1016/j.chemolab.2009.03.004 1:CAS:528:DC%2BD1MXmtlWmt7Y%3D 10.1016/j.chemolab.2009.03.004
    • MJ Anzanello SL Albin WA Chaovalitwongse 2009 Selecting the best variables for classifying production batches into two quality levels Chemom Intell Lab 97 111 117 10.1016/j.chemolab.2009.03.004 1:CAS:528: DC%2BD1MXmtlWmt7Y%3D 10.1016/j.chemolab.2009.03.004
    • (2009) Chemom Intell Lab , vol.97 , pp. 111-117
    • Anzanello, M.J.1    Albin, S.L.2    Chaovalitwongse, W.A.3
  • 23
    • 73049085993 scopus 로고    scopus 로고
    • 2D-QSAR studies on anthranilic acid derivatives: A novel class of allosteric inhibitors of hepatitis C NS5B polymerase
    • KX Chen HT Xie ZG Li 2009 2D-QSAR studies on anthranilic acid derivatives: a novel class of allosteric inhibitors of hepatitis C NS5B polymerase Chin J Struct Chem 28 1217 1225
    • (2009) Chin J Struct Chem , vol.28 , pp. 1217-1225
    • Chen, K.X.1    Xie, H.T.2    Li, Z.G.3
  • 24
    • 70349432390 scopus 로고    scopus 로고
    • QSAR analysis of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase
    • 1:CAS:528:DC%2BD1MXht1GhurjE
    • KX Chen HT Xie ZG Li 2009 QSAR analysis of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase Acta Chim Slov 56 684 693 1:CAS:528:DC%2BD1MXht1GhurjE
    • (2009) Acta Chim Slov , vol.56 , pp. 684-693
    • Chen, K.X.1    Xie, H.T.2    Li, Z.G.3
  • 25
    • 52249111151 scopus 로고    scopus 로고
    • Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors
    • 10.1007/s10822-008-9230-7 1:CAS:528:DC%2BD1cXhtFaju7rJ 10.1007/s10822-008-9230-7
    • B Lei J Du S Li H Liu Y Ren X Yao 2008 Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors J Comput Aid Mol Des 22 711 725 10.1007/s10822-008-9230-7 1:CAS:528:DC%2BD1cXhtFaju7rJ 10.1007/s10822-008-9230-7
    • (2008) J Comput Aid Mol des , vol.22 , pp. 711-725
    • Lei, B.1    Du, J.2    Li, S.3    Liu, H.4    Ren, Y.5    Yao, X.6
  • 26
    • 39449130206 scopus 로고    scopus 로고
    • 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors
    • DOI 10.1021/ci700266z
    • PD Pately MR Pately N Kaushik-Basu TT Talele 2008 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors J Chem Inf Model 48 42 55 10.1021/ci700266z 10.1021/ci700266z (Pubitemid 351271049)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.1 , pp. 42-55
    • Pately, P.D.1    Pately, M.R.2    Kaushik-Basu, N.3    Talele, T.T.4
  • 28
    • 84857237061 scopus 로고    scopus 로고
    • HyperChem Release 7; HyperCube, Inc., Alberta, Canada
    • HyperChem Release 7; HyperCube, Inc., Alberta, Canada: http://www.hyper.com
  • 31
    • 1042300012 scopus 로고    scopus 로고
    • Quantum Chemical-QSAR Study of Some Newly Synthesized 1,4-Dihydropyridine Calcium Channel Blockers
    • MA Safarpour B Hemmateenejad R Miri M Jamali 2004 Quantum chemical-QSAR study of some newly synthesized 1,4-dihydropyridine calcium channel blockers QSAR Comb Sci 22 997 1005 10.1002/qsar.200330852 1:CAS:528:DC%2BD2cXhtlKitL4%3D 10.1002/qsar.200330852 (Pubitemid 38200481)
    • (2004) QSAR and Combinatorial Science , vol.22 , Issue.9-10 , pp. 997-1005
    • Safarpour, M.A.1    Hemmateenejad, B.2    Miri, R.3    Jamali, M.4
  • 32
    • 70449627002 scopus 로고    scopus 로고
    • Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity
    • 19837488 10.1016/j.ejmech.2009.09.006 1:CAS:528:DC%2BD1MXhsVCksLbN 10.1016/j.ejmech.2009.09.006
    • E Pourbasheer S Riahi MR Ganjali P Norouzi 2009 Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity Eur J Med Chem 44 5023 5028 19837488 10.1016/j.ejmech.2009.09.006 1:CAS:528:DC%2BD1MXhsVCksLbN 10.1016/j.ejmech.2009.09.006
    • (2009) Eur J Med Chem , vol.44 , pp. 5023-5028
    • Pourbasheer, E.1    Riahi, S.2    Ganjali, M.R.3    Norouzi, P.4
  • 33
    • 75849119135 scopus 로고    scopus 로고
    • QSAR study on melanocortin-4 receptors by support vector machine
    • 20031282 10.1016/j.ejmech.2009.12.003 1:CAS:528:DC%2BC3cXhvF2ru7k%3D 10.1016/j.ejmech.2009.12.003
    • E Pourbasheer S Riahi MR Ganjali P Norouzi 2010 QSAR study on melanocortin-4 receptors by support vector machine Eur J Med Chem 45 1087 1093 20031282 10.1016/j.ejmech.2009.12.003 1:CAS:528:DC%2BC3cXhvF2ru7k%3D 10.1016/j.ejmech.2009.12.003
    • (2010) Eur J Med Chem , vol.45 , pp. 1087-1093
    • Pourbasheer, E.1    Riahi, S.2    Ganjali, M.R.3    Norouzi, P.4
  • 34
    • 2642562681 scopus 로고    scopus 로고
    • Piece-wise quasi-linear modeling in QSAR and analytical calibration based on linear substructures detected by genetic algorithm
    • DOI 10.1016/j.chemolab.2003.11.001, PII S0169743903001965
    • NAM Barakat JH Jiang YZ Liang RQ Yu 2004 Piece-wise quasi-linear modeling in QSAR and analytical calibration based on linear substructures detected by genetic algorithm Chemom Intell Lab 72 73 82 10.1016/j.chemolab.2003.11.001 1:CAS:528:DC%2BD2cXks1Wiurg%3D 10.1016/j.chemolab.2003.11.001 (Pubitemid 38721402)
    • (2004) Chemometrics and Intelligent Laboratory Systems , vol.72 , Issue.1 , pp. 73-82
    • Barakat, N.A.M.1    Jiang, J.-H.2    Liang, Y.-Z.3    Yu, R.-Q.4
  • 35
    • 0036006953 scopus 로고    scopus 로고
    • 1H NMR chemical shifts using neural networks
    • DOI 10.1021/ac010737m
    • J Aires-de-Sousa MC Hemmer J Gasteiger 2002 Prediction of H-1 NMR chemical shifts using neural networks Anal Chem 74 80 90 11795822 10.1021/ac010737m 1:CAS:528:DC%2BD3MXos12it78%3D 10.1021/ac010737m (Pubitemid 34044427)
    • (2002) Analytical Chemistry , vol.74 , Issue.1 , pp. 80-90
    • Aires-de-Sousa, J.1    Hemmer, M.C.2    Gasteiger, J.3
  • 38
    • 80051589144 scopus 로고    scopus 로고
    • Matlab 6.5. Mathworks, Inc., Natick, MA, USA 1984-2002
    • Matlab 6.5. Mathworks, Inc., Natick, MA, USA 1984-2002
  • 39
    • 0002906202 scopus 로고
    • History and objectives of quantitative drug design in advances in drug research
    • P. Sammes J. Taylor (eds). Pergamon Oxford
    • Tute M (1990) History and objectives of quantitative drug design in advances in drug research. In: Sammes P, Taylor J (eds) Comprehensive medicinal chemistry, vol 4. Pergamon, Oxford, pp 1-32
    • (1990) Comprehensive Medicinal Chemistry, Vol 4 , pp. 1-32
    • Tute, M.1
  • 41
    • 53749099859 scopus 로고    scopus 로고
    • A novel quantitative structure-activity relationship method to predict the affinities of MT3 melatonin binding site
    • 18400335 10.1016/j.ejmech.2008.02.012 1:CAS:528:DC%2BD1cXhsVKhtrbN 10.1016/j.ejmech.2008.02.012
    • H Du J Wang X Zhang Z Hu 2008 A novel quantitative structure-activity relationship method to predict the affinities of MT3 melatonin binding site Eur J Med Chem 43 2861 2869 18400335 10.1016/j.ejmech.2008.02.012 1:CAS:528:DC%2BD1cXhsVKhtrbN 10.1016/j.ejmech.2008.02.012
    • (2008) Eur J Med Chem , vol.43 , pp. 2861-2869
    • Du, H.1    Wang, J.2    Zhang, X.3    Hu, Z.4
  • 42
    • 0031660150 scopus 로고    scopus 로고
    • Inhibition of oral bacteria by phenolic compounds. Part 1. QSAR analysis using molecular connectivity
    • S Shapiro B Guggenheim 1998 Inhibition of oral bacteria by phenolic compounds. Part 1. QSAR analysis using molecular connectivity Quan Struct Act Relatsh 17 327 337 10.1002/(SICI)1521-3838(199808)17:04<327::AID- QSAR327>3.0.CO;2-O 1:CAS:528:DyaK1cXmtlaiu78%3D (Pubitemid 28401255)
    • (1998) Quantitative Structure-Activity Relationships , vol.17 , Issue.4 , pp. 327-337
    • Shapiro, S.1    Guggenheim, B.2
  • 43
    • 0034801283 scopus 로고    scopus 로고
    • QSAR prediction of toxicity of nitrobenzenes
    • DOI 10.1016/S0968-0896(01)00211-5, PII S0968089601002115
    • VK Agrawal PV Khadikar 2001 QSAR prediction of toxicity of nitrobenzenes Bioorgan Med Chem 9 3035 3040 10.1016/S0968-0896(01)00211-5 1:CAS:528: DC%2BD3MXosVGku7w%3D 10.1016/S0968-0896(01)00211-5 (Pubitemid 32904549)
    • (2001) Bioorganic and Medicinal Chemistry , vol.9 , Issue.11 , pp. 3035-3040
    • Agrawal, V.K.1    Khadikar, P.V.2
  • 45
    • 28944449555 scopus 로고    scopus 로고
    • Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d] pyrimidine derivatives using artificial neural network ensembles
    • DOI 10.1021/ci050263i
    • M Fernandez TA undidor-Camba J Caballero 2005 Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d] pyrimidine derivatives using artificial neural network ensembles J Chem Inf Model 45 1884 1895 16309296 10.1021/ci050263i 1:CAS:528:DC%2BD2MXhtFSlu7fE 10.1021/ci050263i (Pubitemid 41784762)
    • (2005) Journal of Chemical Information and Modeling , vol.45 , Issue.6 , pp. 1884-1895
    • Fernandez, M.1    Tundidor-Camba, A.2    Caballero, J.3
  • 46
    • 33846815342 scopus 로고    scopus 로고
    • i) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized genetic neural networks
    • DOI 10.1002/qsar.200610001
    • J Caballero A Tundidor-Camba M Fernandez 2007 Modeling of the inhibition constant (Ki) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized genetic neural networks QSAR Comb Sci 26 27 40 10.1002/qsar.200610001 1:CAS:528:DC%2BD2sXhslGks7w%3D 10.1002/qsar.200610001 (Pubitemid 46202936)
    • (2007) QSAR and Combinatorial Science , vol.26 , Issue.1 , pp. 27-40
    • Caballero, J.1    Tundidor-Camba, A.2    Fernandez, M.3
  • 47
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • A Tropsha P Gramatica VK Gombar 2003 The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models QSAR Comb Sci 22 69 77 10.1002/qsar.200390007 1:CAS:528:DC%2BD3sXkslOqsrw%3D 10.1002/qsar.200390007 (Pubitemid 36717473)
    • (2003) QSAR and Combinatorial Science , vol.22 , Issue.1 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 48
    • 0345688978 scopus 로고    scopus 로고
    • Determination of the spread parameter in the Gaussian kernel for classification and regression
    • DOI 10.1016/S0925-2312(02)00632-X, PII S092523120200632X
    • WJ Wang ZB Xu WZ Lu XY Zhang 2003 Determination of the spread parameter in the Gaussian kernel for classification and regression Neurocomputing 55 643 663 10.1016/S0925-2312(02)00632-X 10.1016/S0925-2312(02)00632-X (Pubitemid 37455478)
    • (2003) Neurocomputing , vol.55 , Issue.3-4 , pp. 643-663
    • Wang, W.1    Xu, Z.2    Lu, W.3    Zhang, X.4


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