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Volumn 49, Issue 11, 2009, Pages 2617-2626

Fragment-based prediction of the clinical occurrence of long qt syndrome and torsade de pointes

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

EID: 72949116422     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900116q     Document Type: Article
Times cited : (11)

References (55)
  • 2
    • 0013881809 scopus 로고
    • La tachycardie ventriculaire à deux foyers opposés variables
    • Dessertenne, F. La tachycardie ventriculaire à deux foyers opposés variables. Arch Mal Coeur Vaiss. 1966, 59, 263-272
    • (1966) Arch Mal Coeur Vaiss. , vol.59 , pp. 263-272
    • Dessertenne, F.1
  • 4
    • 0030066573 scopus 로고    scopus 로고
    • Molecular genetic insights into cardiovascular disease
    • Keating, M. T.; Sanguinetti, M. C. Molecular genetic insights into cardiovascular disease. Science 1996, 272, 681-685.
    • (1996) Science , vol.272 , pp. 681-685
    • Keating, M.T.1    Sanguinetti, M.C.2
  • 5
    • 0036039326 scopus 로고    scopus 로고
    • The significance of QT interval in drug development
    • Shah, R. R. The significance of QT interval in drug development. Br. J. Clin. Pharmacol. 2002, 54, 188-202.
    • (2002) Br. J. Clin. Pharmacol. , vol.54 , pp. 188-202
    • Shah, R.R.1
  • 7
    • 0029002969 scopus 로고
    • A mechanistic link between an inherited and an acquired cardiac arrhythmia: HERG encodes the IKr potassium channel
    • Sanguinetti, M. C.; Jiang, C.; Curran, M. E.; Keating, M. T. A mechanistic link between an inherited and an acquired cardiac arrhythmia: HERG encodes the IKr potassium channel. Cell 1995, 81, 299-307.
    • (1995) Cell , vol.81 , pp. 299-307
    • Sanguinetti, M.C.1    Jiang, C.2    Curran, M.E.3    Keating, M.T.4
  • 10
    • 0037194634 scopus 로고    scopus 로고
    • Toward a pharmacophore for drugs inducing the long QT syndrome: Insights from a CoMFA study of HERG K(+) channel blockers
    • Cavalli, A.; Poluzzi, E.; De Ponti, F.; Recanatini, M. Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers. J. Med. Chem. 2002, 45, 3844-3853.
    • (2002) J. Med. Chem. , vol.45 , pp. 3844-3853
    • Cavalli, A.1    Poluzzi, E.2    De Ponti, F.3    Recanatini, M.4
  • 11
    • 0036229805 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationship 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 Relationship 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
  • 12
  • 13
    • 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
  • 14
    • 0036904104 scopus 로고    scopus 로고
    • A virtual screening method for prediction of the HERG potassium channel liability of compound libraries
    • Roche, O.; Trube, G.; J., Z.; Pflimlin, 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    J, Z.3    Pflimlin, P.4    Alanine, A.5    Schneider, G.6
  • 15
    • 0038487659 scopus 로고    scopus 로고
    • Prediction of hERG potassium channel affinity by traditional and hologram QSAR methods
    • Keseru, G. M. Prediction of hERG potassium channel affinity by traditional and hologram QSAR methods. Bioorg. Med. Chem. Lett. 2003, 13, 2773-2775.
    • (2003) Bioorg. Med. Chem. Lett. , vol.13 , pp. 2773-2775
    • Keseru, G.M.1
  • 16
    • 1842686775 scopus 로고    scopus 로고
    • A model for identifying HERG K+ channel blockers
    • Aronov, A. M.; Goldman, B. B. A model for identifying HERG K+ channel blockers. Bioorg. Med. Chem. 2004, 12, 2307-2315.
    • (2004) Bioorg. Med. Chem. , vol.12 , pp. 2307-2315
    • Aronov, A.M.1    Goldman, B.B.2
  • 17
    • 3543145510 scopus 로고    scopus 로고
    • HERG binding specificity and binding site structure: Evidence from a fragment-based evolutionary computing SAR study
    • Bains, W.; Basman, A.; White, C. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study. Prog. Biophys. Mol. Bio. 2004, 86, 205-233.
    • (2004) Prog. Biophys. Mol. Bio. , vol.86 , pp. 205-233
    • Bains, W.1    Basman, A.2    White, C.3
  • 18
    • 33244474244 scopus 로고    scopus 로고
    • Development and Evaluation of an in Silico Model for hERG Binding
    • Song, M.; Clark, M. Development and Evaluation of an in Silico Model for hERG Binding. J. Chem. Inf. Model. 2006, 46, 392-400.
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 392-400
    • Song, M.1    Clark, M.2
  • 19
    • 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
  • 20
    • 72949111042 scopus 로고    scopus 로고
    • National Technical Information Center (NTIS): Alexandria: VA. Accessed June 1 2009. Pharmapendium; Elsevier B.V. New York, NY; http://www. pharmapendium.com. Accessed June 1
    • AERS Data; National Technical Information Center (NTIS): Alexandria: VA; http://www.ntis.gov. Accessed June 1, 2009. Pharmapendium; Elsevier B.V.: New York, NY; http://www.pharmapendium.com. Accessed June 1, 2009.
    • (2009) AERS Data
  • 21
    • 72949120454 scopus 로고    scopus 로고
    • Adverse Event Reporting System; U.S. Food and Drug Administration: Silver Springs MD. Accessed June 1
    • Adverse Event Reporting System; U.S. Food and Drug Administration: Silver Springs, MD; http://www.fda.gov/cder/aers. Accessed June 1, 2009.
    • (2009)
  • 23
    • 0038931405 scopus 로고    scopus 로고
    • Bayesian data mining in large frequency tables, with an application to the FDA spontaneous reporting system
    • DuMouchel, W. Bayesian data mining in large frequency tables, with an application to the FDA spontaneous reporting system. J. Am. Stat. Assoc. 1999, 53, 177-190.
    • (1999) J. Am. Stat. Assoc. , vol.53 , pp. 177-190
    • Dumouchel, W.1
  • 24
    • 0042413852 scopus 로고    scopus 로고
    • Disproportionality analysis using empirical Bayes data mining: A tool for the evaluation of drug interactions in the post-marketing setting
    • Almenoff, J. S.; DuMouchel, W.; Kindman, L. A.; Yang, X.; Fram, D. M. Disproportionality analysis using empirical Bayes data mining: a tool for the evaluation of drug interactions in the post-marketing setting. Pharmacoepidemiol. Drug Saf. 2003, 12, 517-521.
    • (2003) Pharmacoepidemiol. Drug Saf. , vol.12 , pp. 517-521
    • Almenoff, J.S.1    Dumouchel, W.2    Kindman, L.A.3    Yang, X.4    Fram, D.M.5
  • 25
    • 38449085273 scopus 로고    scopus 로고
    • Effect of consumer reporting on signal detection: Using disproportionality analysis
    • Hammond, I. W.; Rich, D. S.; Gibbs, T. G. Effect of consumer reporting on signal detection: using disproportionality analysis. Expert Opin. Drug Saf. 2007, 6, 705-712.
    • (2007) Expert Opin. Drug Saf. , vol.6 , pp. 705-712
    • Hammond, I.W.1    Rich, D.S.2    Gibbs, T.G.3
  • 26
    • 0034749428 scopus 로고    scopus 로고
    • Some FDA perspectives on data mining for pediatric safety assessment
    • O'Neill, R. T.; Szarfman, A. Some FDA perspectives on data mining for pediatric safety assessment. Curr. Ther. Res. Clin. Exp. 2001, 62, 650-663.
    • (2001) Curr. Ther. Res. Clin. Exp. , vol.62 , pp. 650-663
    • O'neill, R.T.1    Szarfman, A.2
  • 27
    • 0036300732 scopus 로고    scopus 로고
    • Use of screening algorithms and computer systems to efficiently signal higher-than-expected combinations of drugs and events in the US FDA's spontaneous reports database
    • Szarfman, A.; Machado, S. G.; O'Neill, R. T. Use of Screening Algorithms and Computer Systems to Efficiently Signal Higher-Than-Expected Combinations of Drugs and Events in the US FDA's Spontaneous Reports Database. Drug Saf. 2002, 6, 381-392.
    • (2002) Drug Saf. , vol.6 , pp. 381-392
    • Szarfman, A.1    MacHado, S.G.2    O'neill, R.T.3
  • 28
    • 0037256026 scopus 로고    scopus 로고
    • Application of quantitative signal detection in the dutch spontaneous reporting system for adverse drug reactions
    • van Puijenbroek, E. P.; Diemont, W. L.; van Grootheest, K. Application of Quantitative Signal Detection in the Dutch Spontaneous Reporting System for Adverse Drug Reactions. Drug Saf. 2003, 5, 293-301.
    • (2003) Drug Saf. , vol.5 , pp. 293-301
    • Van Puijenbroek, E.P.1    Diemont, W.L.2    Van Grootheest, K.3
  • 29
    • 69549096044 scopus 로고    scopus 로고
    • Comparison of sensitivity and timing of early signal detection of four frequently used signal detection methods: An empirical study based on the us fda adverse event reporting system database
    • Chen, Y.; Guo, J.; Steinbuch, M.; Lin, X.; Buncher, C. R.; Patel, N. C. Comparison of Sensitivity and Timing of Early Signal Detection of Four Frequently Used Signal Detection Methods: An Empirical Study Based on the US FDA Adverse Event Reporting System Database. Pharm. Med. 2008, 6, 359-365.
    • (2008) Pharm. Med. , vol.6 , pp. 359-365
    • Chen, Y.1    Guo, J.2    Steinbuch, M.3    Lin, X.4    Buncher, C.R.5    Patel, N.C.6
  • 30
    • 34447117012 scopus 로고    scopus 로고
    • Bayesian confidence propagation neural network
    • Andrew, B. Bayesian confidence propagation neural network. Drug Saf. 2007, 7, 623-625.
    • (2007) Drug Saf. , vol.7 , pp. 623-625
    • Andrew, B.1
  • 32
    • 66749083239 scopus 로고    scopus 로고
    • Hepatic effects of duloxetine-III: Analysis of hepatic events using external data sources
    • Strombom, I.; Wernicke, J. F.; Seeger, J.; D'Souza, D. N.; Acharya, N. Hepatic Effects of Duloxetine-III: Analysis of Hepatic Events Using External Data Sources. Curr. Drug Saf. 2008, 3, 154-162.
    • (2008) Curr. Drug Saf. , vol.3 , pp. 154-162
    • Strombom, I.1    Wernicke, J.F.2    Seeger, J.3    D'souza, D.N.4    Acharya, N.5
  • 33
    • 33645085895 scopus 로고    scopus 로고
    • Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling
    • Matthews, E. J.; Kruhlak, N. L.; Weaver, J. L.; Benz, R. D.; Contrera, J. F. Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling. Curr. Drug Discov. Tech. 2004, 1, 243-254.
    • (2004) Curr. Drug Discov. Tech. , vol.1 , pp. 243-254
    • Matthews, E.J.1    Kruhlak, N.L.2    Weaver, J.L.3    Benz, R.D.4    Contrera, J.F.5
  • 34
    • 72949118374 scopus 로고    scopus 로고
    • QSAR modleing of human liver adverse effects database using kNN method
    • Presented at, Seattle Washington March; Abstract 244
    • Rodgers, A. D.; Zhu, H.; Rusyn, I.; Tropsha, A. QSAR Modleing of Human Liver Adverse Effects Database Using kNN Method. Presented at Society of Toxicology 47th Annual Meeting and ToxExpo, Seattle Washington, March 16-20, 2008; Abstract 244.
    • (2008) Society of Toxicology 47th Annual Meeting and ToxExpo , pp. 16-20
    • Rodgers, A.D.1    Zhu, H.2    Rusyn, I.3    Tropsha, A.4
  • 35
    • 72949111474 scopus 로고    scopus 로고
    • Version 8.2.1; University of California at Berkeley: Berkeley, CA
    • PostgreSQL relational database, Version 8.2.1; University of California at Berkeley: Berkeley, CA, 2008.
    • (2008) PostgreSQL Relational Database
  • 36
    • 72949094302 scopus 로고    scopus 로고
    • U.S. Food and Drug Administration: Silver Springs, MD. Accessed June 1
    • Drugs@FDA Data Files; U.S. Food and Drug Administration: Silver Springs, MD; http://www.fda.gov/cder/drugsatfda/datafiles/. Accessed June 1, 2009.
    • (2009) Drugs@FDA Data Files
  • 37
    • 72949109194 scopus 로고    scopus 로고
    • Adverse effects of pharmaceuticals: A. construction of a relational databaes of adverse cardiological effects
    • Proceedings of the Society of Toxicology 47th Annual Meeting and ToxExpo, Seattle, Washington, March 16-20; Abstract 242
    • Frid, A. A.; Matthews, E. J.; Kruhlak, N. L.; Benz, R.; Contrera, J. F. Adverse Effects of Pharmaceuticals: A. Construction of a Relational Databaes of Adverse Cardiological Effects. Using FDA ArchiVes, Pharmapendium, and Public Sources. Proceedings of the Society of Toxicology 47th Annual Meeting and ToxExpo, Seattle, Washington, March 16-20, 2008; Abstract 242.
    • (2008) Using FDA Archives, Pharmapendium, and Public Sources
    • Frid, A.A.1    Matthews, E.J.2    Kruhlak, N.L.3    Benz, R.4    Contrera, J.F.5
  • 38
    • 33845389394 scopus 로고    scopus 로고
    • Reye's syndrome: The case for a causal link with aspirin
    • Glasgow, J. F. Reye's syndrome: the case for a causal link with aspirin. Drug Saf. 2006, 12, 111-121.
    • (2006) Drug Saf. , vol.12 , pp. 111-121
    • Glasgow, J.F.1
  • 39
    • 17844369895 scopus 로고    scopus 로고
    • Generalized fragment-substructure based property prediction method
    • Clark, M. Generalized Fragment-Substructure Based Property Prediction Method. J. Chem. Inf. Model. 2005, 45, 30-38.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 30-38
    • Clark, M.1
  • 41
    • 57549105281 scopus 로고    scopus 로고
    • Toward an improved clustering of large data sets using maximum common substructures and topological fingerprints
    • Bocker, A. Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints. J. Chem. Inf. Model. 2008, 48, 2097-2107.
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 2097-2107
    • Bocker, A.1
  • 42
    • 0034265657 scopus 로고    scopus 로고
    • Evaluation of descriptors and mini-fingerprints for the identification of molecules with similar activity
    • (a) Xue, L.; Godden, J. W.; Bajorath, J. Evaluation of descriptors and mini-fingerprints for the identification of molecules with similar activity. J. Chem. Inf. Comput. Sci. 2000, 5, 1227-1234.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.5 , pp. 1227-1234
    • Xue, L.1    Godden, J.W.2    Bajorath, J.3
  • 45
    • 0027209171 scopus 로고
    • The probability of chance correlation using partial least squares (PLS)
    • Clark, M.; Cramer, R. D. The Probability of Chance Correlation Using Partial Least Squares (PLS). Quant. Struct.-Act. Relat. 1993, 12, 137-145.
    • (1993) Quant. Struct.-Act. Relat. , vol.12 , pp. 137-145
    • Clark, M.1    Cramer, R.D.2
  • 46
    • 72949105876 scopus 로고    scopus 로고
    • version 1.0; Leadscope, Inc.: Columbus OH
    • FDA Model Applier Leadscope, version 1.0; Leadscope, Inc.: Columbus OH, 2008.
    • (2008) FDA Model Applier Leadscope
  • 47
    • 33644782827 scopus 로고    scopus 로고
    • Comparative evaluation of HERG currents and QT intervals following challenge with suspected torsadogenic and nontorsadogenic drugs
    • Katchman, A. N.; Koerner, J.; Tosaka, T.; Woosley, R. L.; Ebert, S. N. Comparative evaluation of HERG currents and QT intervals following challenge with suspected torsadogenic and nontorsadogenic drugs. J. Pharmacol. Exp. Ther. 2006, 316, 1098-1106.
    • (2006) J. Pharmacol. Exp. Ther. , vol.316 , pp. 1098-1106
    • Katchman, A.N.1    Koerner, J.2    Tosaka, T.3    Woosley, R.L.4    Ebert, S.N.5
  • 48
    • 44649155043 scopus 로고    scopus 로고
    • Temporal variability of QT interval and changes in T wave morphology in dogs as markers of the clinical risk of drug-induced proarrhythmia
    • Hanton, G.; Yvon, A.; Racaud, A. Temporal variability of QT interval and changes in T wave morphology in dogs as markers of the clinical risk of drug-induced proarrhythmia. J. Pharmacol. Toxicol. Methods 2008, 3, 194-201.
    • (2008) J. Pharmacol. Toxicol. Methods , vol.3 , pp. 194-201
    • Hanton, G.1    Yvon, A.2    Racaud, A.3
  • 49
    • 43049173726 scopus 로고    scopus 로고
    • Assessing QT prolongation in conscious dogs: Validation of a beat-to-beat method
    • Fossa, A. A. Assessing QT prolongation in conscious dogs: validation of a beat-to-beat method. Pharmacol. Therapeut. 2008, 2, 133-140.
    • (2008) Pharmacol. Therapeut. , vol.2 , pp. 133-140
    • Fossa, A.A.1
  • 50
    • 48949085884 scopus 로고    scopus 로고
    • The sertindole safety survey: A retrospective analysis under a named patient use programme in Europe
    • Lançon, C.; Toumi, M.; Sapin, C.; Hansen, K. The Sertindole Safety Survey: a retrospective analysis under a named patient use programme in Europe. BMC Psychiatry 2008, 8, 1-8.
    • (2008) BMC Psychiatry , vol.8 , pp. 1-8
    • Lançon, C.1    Toumi, M.2    Sapin, C.3    Hansen, K.4
  • 52
    • 34147138368 scopus 로고    scopus 로고
    • Illusions of objectivity and a recommendation for reporting data mining results
    • Hauben, M.; Reich, L.; Gerrits, C. M.; Younus, M. Illusions of objectivity and a recommendation for reporting data mining results. Eur. J. Clin. Pharmacol. 2007, 63, 517-521.
    • (2007) Eur. J. Clin. Pharmacol. , vol.63 , pp. 517-521
    • Hauben, M.1    Reich, L.2    Gerrits, C.M.3    Younus, M.4
  • 53
    • 45749129400 scopus 로고    scopus 로고
    • Use of cell viability assay data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity
    • Hao, Z.; Rusyn, I.; Richard, A.; Tropsha, A. Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure-Activity Relationship Models of Animal Carcinogenicity. Environ. Health Perspect. 2008, 116, 506-513.
    • (2008) Environ. Health Perspect. , vol.116 , pp. 506-513
    • Hao, Z.1    Rusyn, I.2    Richard, A.3    Tropsha, A.4
  • 54
    • 0034015298 scopus 로고    scopus 로고
    • Quinoline-induced QT interval prolongation: A not-sounexpected class effect
    • Ball, P. Quinoline-induced QT interval prolongation: a not-sounexpected class effect. J. Antimicrob. Chemother. 2000, 45, 557-559.
    • (2000) J. Antimicrob. Chemother. , vol.45 , pp. 557-559
    • Ball, P.1


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