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Volumn 49, Issue 2, 2009, Pages 247-256

Similarity-based classifier using topomers to provide a knowledge base for hERG channel inhibition

Author keywords

[No Author keywords available]

Indexed keywords

FORECASTING; KNOWLEDGE BASED SYSTEMS; QUERY PROCESSING;

EID: 65249092596     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800304t     Document Type: Article
Times cited : (28)

References (50)
  • 1
    • 0028292927 scopus 로고
    • A family of potassium channel genes related to eag in Drosophila and mammals
    • Warmke, J. W.; Ganetzky, B. A family of potassium channel genes related to eag in Drosophila and mammals. Proc. Natl. Acad. Sci. U.S.A. 1994, 91, 3438-3442.
    • (1994) Proc. Natl. Acad. Sci. U.S.A , vol.91 , pp. 3438-3442
    • Warmke, J.W.1    Ganetzky, B.2
  • 2
    • 0142091429 scopus 로고    scopus 로고
    • Molecular determinants of high-affinity drug binding to hERG channels
    • Mitcheson, J. S.; Perry, M. D. Molecular determinants of high-affinity drug binding to hERG channels. Curr. Opin. Drug. Discovery Dev. 2003, 6, 667-674.
    • (2003) Curr. Opin. Drug. Discovery Dev , vol.6 , pp. 667-674
    • Mitcheson, J.S.1    Perry, M.D.2
  • 3
    • 33645317063 scopus 로고    scopus 로고
    • hERG potassium channels and cardiac arrhythmia
    • Sanguinetti, M. C.; Tristani-Firouzi, M. hERG potassium channels and cardiac arrhythmia. Nature 2006, 440, 463-469.
    • (2006) Nature , vol.440 , pp. 463-469
    • Sanguinetti, M.C.1    Tristani-Firouzi, M.2
  • 4
    • 0036149136 scopus 로고    scopus 로고
    • Cellular mechanisms underlying the long QT syndrome
    • Antzelevitch, C.; Shimizu, W. Cellular mechanisms underlying the long QT syndrome. Curr. Opin. Cardiol. 2002, 17, 43-51.
    • (2002) Curr. Opin. Cardiol , vol.17 , pp. 43-51
    • Antzelevitch, C.1    Shimizu, W.2
  • 5
    • 13844254976 scopus 로고    scopus 로고
    • Predictive in silico modeling for hERG channel blockers
    • Aronov, A. M. Predictive in silico modeling for hERG channel blockers. Drug Discovery Today 2005, 10, 149-155.
    • (2005) Drug Discovery Today , vol.10 , pp. 149-155
    • Aronov, A.M.1
  • 6
    • 0034074402 scopus 로고    scopus 로고
    • QT-interval prolongation by non-cardiac drugs: Lessons to be learned from recent experience
    • De Pond, F.; Poluzzi, E.; Montanaro, N. QT-interval prolongation by non-cardiac drugs: Lessons to be learned from recent experience. Eur. J. Clin. Pharmacol. 2000, 56, 1-18.
    • (2000) Eur. J. Clin. Pharmacol , vol.56 , pp. 1-18
    • De Pond, F.1    Poluzzi, E.2    Montanaro, N.3
  • 7
    • 85128249010 scopus 로고    scopus 로고
    • + channel blockade: Current knowledge and strategies for the early prediction during drug development. Med. Res. Rev. 2005, 25, 133-166.
    • + channel blockade: Current knowledge and strategies for the early prediction during drug development. Med. Res. Rev. 2005, 25, 133-166.
  • 9
    • 2442562493 scopus 로고    scopus 로고
    • Brown, A. Drugs, hERG and sudden death. Cell Calcium 2004, 35, 534-546.
    • Brown, A. Drugs, hERG and sudden death. Cell Calcium 2004, 35, 534-546.
  • 12
    • 36849084612 scopus 로고    scopus 로고
    • Predictive models for hERG channel blockers: Ligand-based and structure-based approaches
    • Thai, K.-T.; Ecker, G. F. Predictive models for hERG channel blockers: Ligand-based and structure-based approaches. Curr. Med. Chem. 2007, 14, 3003-3026.
    • (2007) Curr. Med. Chem , vol.14 , pp. 3003-3026
    • Thai, K.-T.1    Ecker, G.F.2
  • 14
    • 0036229805 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships for inhibition of human ether-a-go-go-related gene potassium channel
    • Ekins, S.; Crumb, W. J.; Sarazan, R. D.; Wikel, J. H.; Wrighton, S. A. Three-dimensional quantitative structure-activity relationships for inhibition of human ether-a-go-go-related gene potassium channel. J. Pharmacol. Exp. Ther. 2002, 301, 427-434.
    • (2002) J. Pharmacol. Exp. Ther , vol.301 , pp. 427-434
    • Ekins, S.1    Crumb, W.J.2    Sarazan, R.D.3    Wikel, J.H.4    Wrighton, S.A.5
  • 16
    • 39749088786 scopus 로고    scopus 로고
    • hERG classification model based on a combination of support vector machine method and GRIND descriptors
    • Li, Q.; Jorgensen, F. S.; Oprea, T.; Brunak, S.; Taboureau, O. hERG classification model based on a combination of support vector machine method and GRIND descriptors. Mol. Pharm. 2007, 5, 117-127.
    • (2007) Mol. Pharm , vol.5 , pp. 117-127
    • Li, Q.1    Jorgensen, F.S.2    Oprea, T.3    Brunak, S.4    Taboureau, O.5
  • 17
    • 2442700335 scopus 로고    scopus 로고
    • Prediction of torsadecausing potential of drugs by support vector machine approach
    • Yap, C. W.; Cai, C. Z.; Xue, Y.; Chen, Y. Z. Prediction of torsadecausing potential of drugs by support vector machine approach. Toxicol. Sci. 2004, 79, 170-177.
    • (2004) Toxicol. Sci , vol.79 , pp. 170-177
    • Yap, C.W.1    Cai, C.Z.2    Xue, Y.3    Chen, Y.Z.4
  • 18
    • 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. A QSAR model of hERG binding using a large, diverse, and internally consistent training set. Chem. Biol. Drug. Des. 2006, 67, 284-296.
    • (2006) Chem. Biol. Drug. Des , vol.67 , pp. 284-296
    • Seierstad, M.1    Agrafiotis, D.K.2
  • 19
    • 0036904104 scopus 로고    scopus 로고
    • A virtual screening method for prediction of the hERG potassium channel liability of compound libraries
    • Roche, O.; Trube, G.; Zuegge, J.; Pfimlin, P.; Alanine, A.; Schneider, G. A virtual screening method for prediction of the hERG potassium channel liability of compound libraries. ChemBioChem 2002, 3, 455-459.
    • (2002) ChemBioChem , vol.3 , pp. 455-459
    • Roche, O.1    Trube, G.2    Zuegge, J.3    Pfimlin, P.4    Alanine, A.5    Schneider, G.6
  • 20
    • 33745147614 scopus 로고    scopus 로고
    • Determination of hERG channel blockers using a decision tree
    • Gepp, M. M.; Flutter, M. C. Determination of hERG channel blockers using a decision tree. Bioorg. Med. Chem. 2006, 14, 5325-5332.
    • (2006) Bioorg. Med. Chem , vol.14 , pp. 5325-5332
    • Gepp, M.M.1    Flutter, M.C.2
  • 21
    • 33746275630 scopus 로고    scopus 로고
    • In silico classification of hERG channel blockers: A knowledge-based strategy
    • Dubus, E.; Ijjaali, I.; Petitet, F.; Michel, A. In silico classification of hERG channel blockers: A knowledge-based strategy. ChemMedChem 2006, 1, 622-630.
    • (2006) ChemMedChem , vol.1 , pp. 622-630
    • Dubus, E.1    Ijjaali, I.2    Petitet, F.3    Michel, A.4
  • 22
    • 33646487003 scopus 로고    scopus 로고
    • An accurate and interpretable Bayesian classification model for prediction of hERG liability
    • Sun, H. An accurate and interpretable Bayesian classification model for prediction of hERG liability. ChemMedChem 2006, 1, 315-322.
    • (2006) ChemMedChem , vol.1 , pp. 315-322
    • Sun, H.1
  • 23
    • 35248832636 scopus 로고    scopus 로고
    • Gaussian process: A method for automatic QSAR modeling of ADME properties
    • Obrezanova, O.; Csanyi, G.; Gola, J. M. R.; Segall, M. D. Gaussian process: A method for automatic QSAR modeling of ADME properties. J. Chem. Inf. Model. 2007, 47, 1847-1857.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 1847-1857
    • Obrezanova, O.1    Csanyi, G.2    Gola, J.M.R.3    Segall, M.D.4
  • 24
    • 41649121041 scopus 로고    scopus 로고
    • A binary QSAR model for classification of hERG potassium channel blockers
    • Thai, K.-M.; Ecker, G. F. A binary QSAR model for classification of hERG potassium channel blockers. Biorg. Med. Chem. 2008, 16, 4107-4119.
    • (2008) Biorg. Med. Chem , vol.16 , pp. 4107-4119
    • Thai, K.-M.1    Ecker, G.F.2
  • 26
    • 0003641826 scopus 로고
    • Johnson, M, Maggiora, G. M, Eds, John Wiley and Sons: New York
    • Concepts and applications of molecular similarity; Johnson, M., Maggiora, G. M., Eds.; John Wiley and Sons: New York, 1990.
    • (1990) Concepts and applications of molecular similarity
  • 27
    • 33746931581 scopus 로고    scopus 로고
    • On outliers and activity cliffs - Why QSAR often disappoints
    • Maggiora, G. M. On outliers and activity cliffs - Why QSAR often disappoints. J. Chem. Inf. Model. 2006, 46, 1535-1535.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 1535-1535
    • Maggiora, G.M.1
  • 28
    • 36148989137 scopus 로고    scopus 로고
    • Peltason, L.; Bajorath, J. SAR Index: Quantifying the nature of structure-activity relationships. J. Med. Chem. 2007, 50, 5571-5578.
    • Peltason, L.; Bajorath, J. SAR Index: Quantifying the nature of structure-activity relationships. J. Med. Chem. 2007, 50, 5571-5578.
  • 29
    • 42149090634 scopus 로고    scopus 로고
    • Structure-Activity Landscape Index: Identifying and quantifying activity cliffs
    • Guha, R.; Van Drie, J. H. Structure-Activity Landscape Index: Identifying and quantifying activity cliffs. J. Chem. Inf. Model. 2008, 48, 646-658.
    • (2008) J. Chem. Inf. Model , vol.48 , pp. 646-658
    • Guha, R.1    Van Drie, J.H.2
  • 30
    • 52049114159 scopus 로고    scopus 로고
    • Assessing how well a modeling protocol captures a structure-activity landscape
    • Guha, R.; Van Drie, J. H. Assessing how well a modeling protocol captures a structure-activity landscape. J. Chem. Inf. Model. 2008, 48, 1716-1728.
    • (2008) J. Chem. Inf. Model , vol.48 , pp. 1716-1728
    • Guha, R.1    Van Drie, J.H.2
  • 31
    • 53549123322 scopus 로고    scopus 로고
    • Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices
    • Wawer, M.; Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J. Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices. J. Med. Chem. 2008, 51, 6075-6084.
    • (2008) J. Med. Chem , vol.51 , pp. 6075-6084
    • Wawer, M.1    Peltason, L.2    Weskamp, N.3    Teckentrup, A.4    Bajorath, J.5
  • 32
    • 0037068532 scopus 로고    scopus 로고
    • Do structurally similar molecules have similar biological activity
    • Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do structurally similar molecules have similar biological activity. J. Med. Chem. 2002, 45, 4350-4358.
    • (2002) J. Med. Chem , vol.45 , pp. 4350-4358
    • Martin, Y.C.1    Kofron, J.L.2    Traphagen, L.M.3
  • 34
    • 0036010701 scopus 로고    scopus 로고
    • Cramer, R. D.; Jilek, R. J.; Andrews, K. M. Dbtop: Topomer similarity searching of conventional databases. J. Mol. Graphics Modell. 2002, 20, 447-462.
    • Cramer, R. D.; Jilek, R. J.; Andrews, K. M. Dbtop: Topomer similarity searching of conventional databases. J. Mol. Graphics Modell. 2002, 20, 447-462.
  • 36
    • 4043157718 scopus 로고    scopus 로고
    • Jilek, R. J.; Cramer, R. D. Topomers: A validated protocol for their self-consistent generation. J. Chem. Inf. Comput. Sci. 2004, 44, 1221-1227.
    • Jilek, R. J.; Cramer, R. D. Topomers: A validated protocol for their self-consistent generation. J. Chem. Inf. Comput. Sci. 2004, 44, 1221-1227.
  • 39
    • 0016772212 scopus 로고
    • Comparison of the predicted and observed secondary structure of T4 phage lysozyme
    • Matthews, B. W. Comparison of the predicted and observed secondary structure of T4 phage lysozyme. Biochim. Biophys. Acta 1975, 405, 442-451.
    • (1975) Biochim. Biophys. Acta , vol.405 , pp. 442-451
    • Matthews, B.W.1
  • 40
    • 65249092248 scopus 로고    scopus 로고
    • Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144-2319, U.S.A. Dbtop documentation as provided for Beta-testing in 2006.
    • Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144-2319, U.S.A. Dbtop documentation as provided for Beta-testing in 2006.
  • 41
    • 65249100998 scopus 로고    scopus 로고
    • Pipeline Pilot, version 6.1.5; Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, CA 92121, U.S.A
    • Pipeline Pilot, version 6.1.5; Accelrys Inc.: 10188 Telesis Court, Suite 100, San Diego, CA 92121, U.S.A.
  • 44
    • 0034728673 scopus 로고    scopus 로고
    • Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water
    • Duffy, E. M.; Jorgensen, W. L. Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water. J. Am. Chem. Soc. 2000, 122, 2878-2888.
    • (2000) J. Am. Chem. Soc , vol.122 , pp. 2878-2888
    • Duffy, E.M.1    Jorgensen, W.L.2
  • 45
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of large databases of compounds: Using the MDL "keys" as structural descriptors
    • McGregor, G. B.; Pallai, P. Clustering of large databases of compounds: Using the MDL "keys" as structural descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 443-448
    • McGregor, G.B.1    Pallai, P.2
  • 47
    • 26944503021 scopus 로고    scopus 로고
    • Using extended- connectivityfingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up
    • Rogers, D.; Brown, R. D.; Hahn, M. Using extended- connectivityfingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up. J. Biomol. Screening 2005, 10, 682-686.
    • (2005) J. Biomol. Screening , vol.10 , pp. 682-686
    • Rogers, D.1    Brown, R.D.2    Hahn, M.3
  • 48
    • 34047134980 scopus 로고    scopus 로고
    • Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
    • Gavaghan, C. L.; Hasselgren Arnby, C.; Blomberg, N.; Strandlund, G.; Boyer, S. Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data. J. Comput.-Aided Mol. Des. 2007, 21, 189-206.
    • (2007) J. Comput.-Aided Mol. Des , vol.21 , pp. 189-206
    • Gavaghan, C.L.1    Hasselgren Arnby, C.2    Blomberg, N.3    Strandlund, G.4    Boyer, S.5
  • 49
    • 13944268698 scopus 로고    scopus 로고
    • Greater than the sum of its parts: Combining models for useful ADMET prediction
    • O' Brien, S. E.; de Groot, M. J. Greater than the sum of its parts: Combining models for useful ADMET prediction. J. Med. Chem. 2005, 48, 1287-1291.
    • (2005) J. Med. Chem , vol.48 , pp. 1287-1291
    • O' Brien, S.E.1    de Groot, M.J.2


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