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Volumn 73, Issue 5, 2009, Pages 558-571

Support vector machine-based quantitative structure-activity relationship study of cholesteryl ester transfer protein inhibitors

Author keywords

Chemometrics; Cholesteryl ester transfer protein; Multiple linear regression; QSAR QSPR; Support vector machine

Indexed keywords

CHOLESTEROL ESTER TRANSFER PROTEIN; CHOLESTEROL ESTER TRANSFER PROTEIN INHIBITOR;

EID: 64249083311     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2009.00800.x     Document Type: Article
Times cited : (20)

References (47)
  • 1
    • 0031844056 scopus 로고    scopus 로고
    • Plasma lipid transfer proteins, high-density lipoproteins, and reverse cholesterol transport
    • Bruce C., Chouinard R.A., Tall A.R. (1998) Plasma lipid transfer proteins, high-density lipoproteins, and reverse cholesterol transport. Annu Rev Nutr 18 : 297 330.
    • (1998) Annu Rev Nutr , vol.18 , pp. 297-330
    • Bruce, C.1    Chouinard, R.A.2    Tall, A.R.3
  • 4
    • 42949176305 scopus 로고    scopus 로고
    • Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by ab initio and DFT calculations, NMR and IR spectroscopy
    • Riahi S., Ganjali M.R., Moghaddam A.B., Norouzi P., Davarani S.S.H. (2008) Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by ab initio and DFT calculations, NMR and IR spectroscopy. Spectrochim Acta A 70 : 94 98.
    • (2008) Spectrochim Acta A , vol.70 , pp. 94-98
    • Riahi, S.1    Ganjali, M.R.2    Moghaddam, A.B.3    Norouzi, P.4    Davarani, S.S.H.5
  • 5
    • 84962440822 scopus 로고    scopus 로고
    • Experimental and quantum chemical study on the IR, UV and electrode potential of 6-(2,3-dihydro-1,3-dioxo-2-phenyl-1H-inden-2-yl)-2,3-dihydroxy benzaldehyde
    • Riahi S., Ganjali M.R., Moghaddam A.B., Norouzi P. (2008) Experimental and quantum chemical study on the IR, UV and electrode potential of 6-(2,3-dihydro-1,3-dioxo-2-phenyl-1H-inden-2-yl)-2,3-dihydroxy benzaldehyde. Spectrochim Acta A 71 : 1390 1396.
    • (2008) Spectrochim Acta A , vol.71 , pp. 1390-1396
    • Riahi, S.1    Ganjali, M.R.2    Moghaddam, A.B.3    Norouzi, P.4
  • 7
    • 80054822036 scopus 로고    scopus 로고
    • Lanthanide recognition: Monitoring of praseodymium(III) by a novel praseodymium (III) microsensor based on N-(pyridine-2-ylmethylene) benzohydrazide
    • Ganjali M.R., Norouzi P., Mirnaghi F.S., Riahi S., Faridbod F. (2007) Lanthanide recognition: monitoring of praseodymium(III) by a novel praseodymium (III) microsensor based on N-(pyridine-2-ylmethylene) benzohydrazide. IEEE Sens J 7 : 1138 1144.
    • (2007) IEEE Sens J , vol.7 , pp. 1138-1144
    • Ganjali, M.R.1    Norouzi, P.2    Mirnaghi, F.S.3    Riahi, S.4    Faridbod, F.5
  • 8
    • 43749102492 scopus 로고    scopus 로고
    • Application of GA-MLR, GA-PLS and the DFT quantum mechanical (QM) calculations for the prediction of the selectivity coefficients of a histamine-selective electrode
    • Riahi S., Ganjali M.R., Norouzi P., Jafari F. (2008) Application of GA-MLR, GA-PLS and the DFT quantum mechanical (QM) calculations for the prediction of the selectivity coefficients of a histamine-selective electrode. Sens Actuators B Chem 132 : 13 19.
    • (2008) Sens Actuators B Chem , vol.132 , pp. 13-19
    • Riahi, S.1    Ganjali, M.R.2    Norouzi, P.3    Jafari, F.4
  • 9
    • 33645856496 scopus 로고    scopus 로고
    • A QSAR model of hERG binding using a large, diverse, and internally consistent training set
    • Seierstad M., Agrafiotis D.K. (2006) A QSAR model of hERG binding using a large, diverse, and internally consistent training set. Chem Biol Drug Des 67 : 284 296.
    • (2006) Chem Biol Drug des , vol.67 , pp. 284-296
    • Seierstad, M.1    Agrafiotis, D.K.2
  • 11
    • 46049097158 scopus 로고    scopus 로고
    • Quantum mechanical description of the interactions between DNA and 9,10-anthraquinone
    • Riahi S., Ganjali M.R., Norouzi P. (2008) Quantum mechanical description of the interactions between DNA and 9,10-anthraquinone. J Theor Comput Chem (JTCC) 7 : 317 329.
    • (2008) J Theor Comput Chem (JTCC) , vol.7 , pp. 317-329
    • Riahi, S.1    Ganjali, M.R.2    Norouzi, P.3
  • 12
    • 33750363375 scopus 로고    scopus 로고
    • A computational approach to botanical drug design by modeling quantitative composition-activity relationship
    • Wang Y., Wang X.W., Cheng Y.Y. (2006) A computational approach to botanical drug design by modeling quantitative composition-activity relationship. Chem Biol Drug Des 68 : 166 172.
    • (2006) Chem Biol Drug des , vol.68 , pp. 166-172
    • Wang, Y.1    Wang, X.W.2    Cheng, Y.Y.3
  • 13
    • 40449129841 scopus 로고    scopus 로고
    • 3D-quantitative structure-activity relationship studies on benzothiadiazepine hydroxamates as inhibitors of tumor necrosis factor-a converting enzyme
    • Murumkar P.R., Giridhar R., Yadav M.R. (2008) 3D-quantitative structure-activity relationship studies on benzothiadiazepine hydroxamates as inhibitors of tumor necrosis factor-a converting enzyme. Chem Biol Drug Des 71 : 363 373.
    • (2008) Chem Biol Drug des , vol.71 , pp. 363-373
    • Murumkar, P.R.1    Giridhar, R.2    Yadav, M.R.3
  • 14
    • 32844465022 scopus 로고    scopus 로고
    • Effect of cholesterol on DMPC phospholipid membranes and QSAR model construction in membrane-interaction QSAR study through molecular dynamics simulation
    • Liu J., Yang L. (2006) Effect of cholesterol on DMPC phospholipid membranes and QSAR model construction in membrane-interaction QSAR study through molecular dynamics simulation. Bioorg Med Chem 14 : 2225 2234.
    • (2006) Bioorg Med Chem , vol.14 , pp. 2225-2234
    • Liu, J.1    Yang, L.2
  • 15
    • 9644268924 scopus 로고    scopus 로고
    • On the role of polarizability in QSAR
    • Verma R.P., Kurup A., Hansch C. (2005) On the role of polarizability in QSAR. Bioorg Med Chem 13 : 237 255.
    • (2005) Bioorg Med Chem , vol.13 , pp. 237-255
    • Verma, R.P.1    Kurup, A.2    Hansch, C.3
  • 16
    • 0033813236 scopus 로고    scopus 로고
    • A QSAR study investigating the effect of l-alanine ester variation on the anti-HIV activity of some phosphoramidate derivatives of d4T
    • Knaggs M.H., McGuigan C., Harris S.A., Heshmati P., Cahard D., Gilbert I.H., Balzarini J. (2000) A QSAR study investigating the effect of l-alanine ester variation on the anti-HIV activity of some phosphoramidate derivatives of d4T. Bioorg Med Chem Lett 10 : 2075 2078.
    • (2000) Bioorg Med Chem Lett , vol.10 , pp. 2075-2078
    • Knaggs, M.H.1    McGuigan, C.2    Harris, S.A.3    Heshmati, P.4    Cahard, D.5    Gilbert, I.H.6    Balzarini, J.7
  • 17
    • 33644766870 scopus 로고    scopus 로고
    • QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures
    • Toropov A.A., Benfenati E. (2006) QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures. Bioorg Med Chem 14 : 2779 2788.
    • (2006) Bioorg Med Chem , vol.14 , pp. 2779-2788
    • Toropov, A.A.1    Benfenati, E.2
  • 18
    • 33144490302 scopus 로고    scopus 로고
    • QSAR models of quail dietary toxicity based on the graph of atomic orbitals
    • Toropov A.A., Benfenati E. (2006) QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg Med Chem Let 16 : 1941 1943.
    • (2006) Bioorg Med Chem Let , vol.16 , pp. 1941-1943
    • Toropov, A.A.1    Benfenati, E.2
  • 19
    • 0036166633 scopus 로고    scopus 로고
    • QSAR study on toxicity to aqueous organisms using the PI index
    • Khadikar P.V., Phadnis A., Shrivastava A. (2002) QSAR study on toxicity to aqueous organisms using the PI index. Bioorg Med Chem 10 : 1181 1188.
    • (2002) Bioorg Med Chem , vol.10 , pp. 1181-1188
    • Khadikar, P.V.1    Phadnis, A.2    Shrivastava, A.3
  • 20
    • 0034801283 scopus 로고    scopus 로고
    • QSAR prediction of toxicity of nitrobenzenes
    • Agrawal V.K., Khadikar P.V. (2001) QSAR prediction of toxicity of nitrobenzenes. Bioorg Med Chem 9 : 3035 3040.
    • (2001) Bioorg Med Chem , vol.9 , pp. 3035-3040
    • Agrawal, V.K.1    Khadikar, P.V.2
  • 21
    • 77955768303 scopus 로고    scopus 로고
    • QSRR studies on gas chromatography retention index of essential oil compounds based on GA-MLR
    • Riahi S., Ganjali M.R., Pourbasheer E., Norouzi P. (2008) QSRR studies on gas chromatography retention index of essential oil compounds based on GA-MLR. Chromatographia 67 : 917 922.
    • (2008) Chromatographia , vol.67 , pp. 917-922
    • Riahi, S.1    Ganjali, M.R.2    Pourbasheer, E.3    Norouzi, P.4
  • 22
    • 50449092250 scopus 로고    scopus 로고
    • Exploring QSARs for antiviral activity of 4-alkylamino-6-(2-hydroxyethyl) -2- methylthiopyrimidines by support vector machine
    • Riahi S., Pourbasheer E., Dinarvand R., Ganjali M.R., Norouzi P. (2008) Exploring QSARs for antiviral activity of 4-alkylamino-6-(2-hydroxyethyl)-2- methylthiopyrimidines by support vector machine. Chem Biol Drug Des 72 : 205 216.
    • (2008) Chem Biol Drug des , vol.72 , pp. 205-216
    • Riahi, S.1    Pourbasheer, E.2    Dinarvand, R.3    Ganjali, M.R.4    Norouzi, P.5
  • 23
    • 44149127714 scopus 로고    scopus 로고
    • Partition coefficient prediction of a large set of various drugs and poisons by a genetic algorithm and artificial neural network
    • Riahi S., Ganjali M.R., Beheshti A., Norouzi P. (2008) Partition coefficient prediction of a large set of various drugs and poisons by a genetic algorithm and artificial neural network. J Chin Chem Soc 55 : 345 355.
    • (2008) J Chin Chem Soc , vol.55 , pp. 345-355
    • Riahi, S.1    Ganjali, M.R.2    Beheshti, A.3    Norouzi, P.4
  • 24
    • 33748055438 scopus 로고    scopus 로고
    • Prediction of selectivity coefficients of a theophylline-selective electrode using MLR and ANN
    • Riahi S., Mousavi M.F., Shamsipur M. (2006) Prediction of selectivity coefficients of a theophylline-selective electrode using MLR and ANN. Talanta 69 : 736 740.
    • (2006) Talanta , vol.69 , pp. 736-740
    • Riahi, S.1    Mousavi, M.F.2    Shamsipur, M.3
  • 25
    • 0345548661 scopus 로고    scopus 로고
    • Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
    • Byvatov E., Fechner U., Sadowski J., Schneider G. (2003) Comparison of support vector machine and artificial neural network systems for drug/nondrug classification. J Chem Inf Comput Sci 43 : 1882 1889.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1882-1889
    • Byvatov, E.1    Fechner, U.2    Sadowski, J.3    Schneider, G.4
  • 28
    • 0034740222 scopus 로고    scopus 로고
    • Drug design by machine learning: Support vector machines for pharmaceutical data analysis
    • Burbidge R., Trotter M., Buxton B., Holden S. (2001) Drug design by machine learning: support vector machines for pharmaceutical data analysis. Comput Chem 26 : 5 14.
    • (2001) Comput Chem , vol.26 , pp. 5-14
    • Burbidge, R.1    Trotter, M.2    Buxton, B.3    Holden, S.4
  • 29
    • 0043201408 scopus 로고    scopus 로고
    • QSAR study of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4- (trifluoromethyl) pyrimidine-5-carboxylate: An inhibitor of AP-I and NF-kappa B mediated gene expression based on support vector machines
    • Liu H.X., Zhang R.S., Yao X.J., Liu M.C., Hu Z.D., Fan B.T. (2003) QSAR study of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: an inhibitor of AP-I and NF-kappa B mediated gene expression based on support vector machines. J Chem Inf Comput Sci 43 : 1288 1296.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1288-1296
    • Liu, H.X.1    Zhang, R.S.2    Yao, X.J.3    Liu, M.C.4    Hu, Z.D.5    Fan, B.T.6
  • 30
    • 56649103442 scopus 로고    scopus 로고
    • QSAR study of 2-(1-propylpiperidin-4-yl)-1Hbenzimidazole- 4-carboxamide as PARP inhibitors for treatment of cancer
    • Riahi S., Pourbasheer E., Dinarvand R., Ganjali M.R., Norouzi P. (2008) QSAR study of 2-(1-propylpiperidin-4-yl)-1Hbenzimidazole- 4-carboxamide as PARP inhibitors for treatment of cancer. Chem Biol Drug Des 72 : 575 584.
    • (2008) Chem Biol Drug des , vol.72 , pp. 575-584
    • Riahi, S.1    Pourbasheer, E.2    Dinarvand, R.3    Ganjali, M.R.4    Norouzi, P.5
  • 31
    • 1542635893 scopus 로고    scopus 로고
    • Prediction of the isoelectric point of an amino acid based on GA-PLS and SVMs
    • Liu H.X., Zhang R.S., Yao X.J., Liu M.C., Hu Z.D., Fan B.T. (2004) Prediction of the isoelectric point of an amino acid based on GA-PLS and SVMs. J Chem Inf Comput Sci 44 : 161 167.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 161-167
    • Liu, H.X.1    Zhang, R.S.2    Yao, X.J.3    Liu, M.C.4    Hu, Z.D.5    Fan, B.T.6
  • 32
    • 34447642171 scopus 로고    scopus 로고
    • 2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors
    • Castilho M.S., Guido R.V.C., ndricopulo A.D. (2007) 2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors. Bioorg Med Chem 15 : 6242 6252.
    • (2007) Bioorg Med Chem , vol.15 , pp. 6242-6252
    • Castilho, M.S.1    Guido, R.V.C.2    Ndricopulo, A.D.3
  • 33
    • 0034736149 scopus 로고    scopus 로고
    • Discovery of chiral N,N-disubstituted trifluoro-3-amino-2-propanols as potent inhibitors of cholesteryl ester transfer protein
    • Durley R.C., Grapperhaus M.L., Massa M.A., Mischke D.A., Parnas B.L., Fobian Y.M., Rath N.P. et al. (2000) Discovery of chiral N,N-disubstituted trifluoro-3-amino-2-propanols as potent inhibitors of cholesteryl ester transfer protein. J Med Chem 43 : 4575 4578.
    • (2000) J Med Chem , vol.43 , pp. 4575-4578
    • Durley, R.C.1    Grapperhaus, M.L.2    Massa, M.A.3    Mischke, D.A.4    Parnas, B.L.5    Fobian, Y.M.6    Rath, N.P.7
  • 34
    • 0035833027 scopus 로고    scopus 로고
    • Novel heteroaryl replacements of aromatic 3-tetrafluoroethoxy substituents in trifluoro-3-(tertiaryamino)-2-propanols as potent inhibitors of cholesteryl ester transfer protein
    • Massa M.A., Spangler D.P., Durley R.C., Hickory B.S., Connolly D.T., Witherbee B.J., Smith M.E., Sikorski J.A. (2001) Novel heteroaryl replacements of aromatic 3-tetrafluoroethoxy substituents in trifluoro-3-(tertiaryamino)-2- propanols as potent inhibitors of cholesteryl ester transfer protein. Bioorganic Med Chem Lett 11 : 1625 1628.
    • (2001) Bioorganic Med Chem Lett , vol.11 , pp. 1625-1628
    • Massa, M.A.1    Spangler, D.P.2    Durley, R.C.3    Hickory, B.S.4    Connolly, D.T.5    Witherbee, B.J.6    Smith, M.E.7    Sikorski, J.A.8
  • 35
    • 0037194651 scopus 로고    scopus 로고
    • Chiral N,N-disubstituted trifluoro-3-amino-2-propanols are potent inhibitors of cholesteryl ester transfer protein
    • Durley R.C., Grapperhaus M.L., Hickory B.S., Massa M.A., Wang J.L., Spangler D.P., Mischke D.A. et al. (2002) Chiral N,N-disubstituted trifluoro-3-amino-2-propanols are potent inhibitors of cholesteryl ester transfer protein. J Med Chem 45 : 3891 3904.
    • (2002) J Med Chem , vol.45 , pp. 3891-3904
    • Durley, R.C.1    Grapperhaus, M.L.2    Hickory, B.S.3    Massa, M.A.4    Wang, J.L.5    Spangler, D.P.6    Mischke, D.A.7
  • 38
    • 85002377847 scopus 로고
    • Genetic algorithms as a strategy for feature-selection
    • Leardi R., Boggia R., Terrile M. (1992) Genetic algorithms as a strategy for feature-selection. J Chemometrics 6 : 267 281.
    • (1992) J Chemometrics , vol.6 , pp. 267-281
    • Leardi, R.1    Boggia, R.2    Terrile, M.3
  • 39
    • 0000994201 scopus 로고    scopus 로고
    • Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks
    • Hunger J., Huttner G. (1999) Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks. J Comput Chem 20 : 455 471.
    • (1999) J Comput Chem , vol.20 , pp. 455-471
    • Hunger, J.1    Huttner, G.2
  • 40
    • 0038454608 scopus 로고    scopus 로고
    • Design and training of a neural network for predicting the solvent accessibility of proteins
    • Ahmad S., Gromiha M.M. (2003) Design and training of a neural network for predicting the solvent accessibility of proteins. J Comput Chem 24 : 1313 1320.
    • (2003) J Comput Chem , vol.24 , pp. 1313-1320
    • Ahmad, S.1    Gromiha, M.M.2
  • 41
    • 0000481568 scopus 로고    scopus 로고
    • Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies
    • Waller C.L., Bradley M.P. (1999) Development and validation of a novel variable selection technique with application to multidimensional quantitative structure-activity relationship studies. J Chem Inf Comput Sci 39 : 345 355.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 345-355
    • Waller, C.L.1    Bradley, M.P.2
  • 42
    • 0036006953 scopus 로고    scopus 로고
    • Prediction of H-1 NMR chemical shifts using neural networks
    • Aires-de-Sousa J., Hemmer M.C., Casteiger J. (2002) Prediction of H-1 NMR chemical shifts using neural networks. Anal Chem 74 : 80 90.
    • (2002) Anal Chem , vol.74 , pp. 80-90
    • Aires-De-Sousa, J.1    Hemmer, M.C.2    Casteiger, J.3
  • 43
    • 34249753618 scopus 로고
    • Support-vector networks
    • Cortes C., Vapnik V. (1995) Support-vector networks. Mach Learn 20 : 273 297.
    • (1995) Mach Learn , vol.20 , pp. 273-297
    • Cortes, C.1    Vapnik, V.2
  • 44
    • 0002906202 scopus 로고
    • History and objectives of quantitative drug design in advances in drug research
    • In. Sammes, P. Taylor, J. editors. Vol. 4. Oxford. Pergamon. p.
    • Tute M. (1990) History and objectives of quantitative drug design in advances in drug research. In : Sammes P., Taylor J., editors. Comprehensive Medicinal Chemistry, Vol. 4. Oxford : Pergamon p. 1 32.
    • (1990) Comprehensive Medicinal Chemistry , pp. 1-32
    • Tute, M.1
  • 47
    • 0345688978 scopus 로고    scopus 로고
    • Determination of the spread parameter in the Gaussian kernel for classification and regression
    • Wang W.J., Xu Z.B., Lu W.Z., Zhang X.Y. (2003) Determination of the spread parameter in the Gaussian kernel for classification and regression. Neurocomputing 55 : 643 663.
    • (2003) Neurocomputing , vol.55 , pp. 643-663
    • Wang, W.J.1    Xu, Z.B.2    Lu, W.Z.3    Zhang, X.Y.4


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