메뉴 건너뛰기




Volumn 28, Issue 10, 2015, Pages 1875-1887

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms

Author keywords

[No Author keywords available]

Indexed keywords

ADVERSE OUTCOME; ARTICLE; BINDING AFFINITY; BIOLOGICAL ACTIVITY; COMPUTER MODEL; DRUG CLASSIFICATION; DRUG MONITORING; DRUG SAFETY; DRUG STRUCTURE; HUMAN; IN VITRO STUDY; NONHUMAN; POLYPHARMACOLOGY; RISK ASSESSMENT; ADVERSE DRUG REACTION; FACTUAL DATABASE; METABOLISM;

EID: 84944729372     PISSN: 0893228X     EISSN: 15205010     Source Type: Journal    
DOI: 10.1021/acs.chemrestox.5b00260     Document Type: Article
Times cited : (48)

References (141)
  • 1
    • 84881296154 scopus 로고    scopus 로고
    • Trial watch: phase II and phase III attrition rates 2011-2012
    • Arrowsmith, J. and Miller, P. (2013) Trial watch: phase II and phase III attrition rates 2011-2012 Nat. Rev. Drug Discovery 12, 569 10.1038/nrd4090
    • (2013) Nat. Rev. Drug Discovery , vol.12 , pp. 569
    • Arrowsmith, J.1    Miller, P.2
  • 2
    • 79955601786 scopus 로고    scopus 로고
    • Trial watch: phase II failure 2008-2010
    • Arrowsmith, J. (2011) Trial watch: phase II failure 2008-2010 Nat. Rev. Drug Discovery 10, 328-329 10.1038/nrd3439
    • (2011) Nat. Rev. Drug Discovery , vol.10 , pp. 328-329
    • Arrowsmith, J.1
  • 3
    • 0034752421 scopus 로고    scopus 로고
    • Withdrawal of cerivastatin from the world market
    • Furberg, C. D. and Pitt, B. (2001) Withdrawal of cerivastatin from the world market Curr. Control Trials Cardiovasc. Med. 2, 205-207 10.1186/CVM-2-5-205
    • (2001) Curr. Control Trials Cardiovasc. Med. , vol.2 , pp. 205-207
    • Furberg, C.D.1    Pitt, B.2
  • 4
    • 84944775036 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • EU-ADR project. http://www.euadr-project.org (accessed March 20, 2015).
  • 7
    • 84944775037 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • eTOX project. http://www.etoxproject.eu (accessed March 20, 2015).
  • 8
    • 79551575056 scopus 로고    scopus 로고
    • Trial watch: phase III and submission failures 2007-2010
    • Arrowsmith, J. (2011) Trial watch: phase III and submission failures 2007-2010 Nat. Rev. Drug Discovery 10, 87 10.1038/nrd3375
    • (2011) Nat. Rev. Drug Discovery , vol.10 , pp. 87
    • Arrowsmith, J.1
  • 11
    • 80052708409 scopus 로고    scopus 로고
    • Shaping the future of safer innovative drugs in Europe
    • Mestres, J., Bryant, S. D., Zamora, I., and Gasteiger, J. (2011) Shaping the future of safer innovative drugs in Europe Nat. Biotechnol. 29, 789-790 10.1038/nbt.1973
    • (2011) Nat. Biotechnol. , vol.29 , pp. 789-790
    • Mestres, J.1    Bryant, S.D.2    Zamora, I.3    Gasteiger, J.4
  • 12
    • 84944775038 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • ToxCast project. http://www.epa.gov/ncct/toxcast (accessed March 20, 2015).
  • 13
    • 84944775039 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • Tox21 platform. http://epa.gov/ncct/Tox21 (accessed March 20, 2015).
    • Tox21 platform
  • 16
    • 84944775040 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • Open TG-GATEs. http://toxico.nibio.go.jp/english/index.html (accessed March 20, 2015).
  • 18
    • 33747816149 scopus 로고    scopus 로고
    • Toxicophores: investigations in drug safety
    • Williams, D. P. (2006) Toxicophores: investigations in drug safety Toxicology 226, 1-11 10.1016/j.tox.2006.05.101
    • (2006) Toxicology , vol.226 , pp. 1-11
    • Williams, D.P.1
  • 19
    • 84908233587 scopus 로고    scopus 로고
    • Computational derivation of structural alerts from large toxicology data sets
    • Ahlberg, E., Carlsson, L., and Boyer, S. (2014) Computational derivation of structural alerts from large toxicology data sets J. Chem. Inf. Model. 54, 2945-2952 10.1021/ci500314a
    • (2014) J. Chem. Inf. Model. , vol.54 , pp. 2945-2952
    • Ahlberg, E.1    Carlsson, L.2    Boyer, S.3
  • 21
    • 84934434993 scopus 로고    scopus 로고
    • Accessing, using, and creating chemical property databases for computational toxicology modeling
    • Williams, A. J., Ekins, S., Spjuth, O., and Willighagen, E. L. (2012) Accessing, using, and creating chemical property databases for computational toxicology modeling Methods Mol. Biol. 929, 221-241 10.1007/978-1-62703-050-2-10
    • (2012) Methods Mol. Biol. , vol.929 , pp. 221-241
    • Williams, A.J.1    Ekins, S.2    Spjuth, O.3    Willighagen, E.L.4
  • 25
    • 60349110472 scopus 로고    scopus 로고
    • Data-driven methods to discover molecular determinants of serious adverse drug events
    • Chiang, A. P. and Butte, A. J. (2009) Data-driven methods to discover molecular determinants of serious adverse drug events Clin. Pharmacol. Ther. 85, 259-268 10.1038/clpt.2008.274
    • (2009) Clin. Pharmacol. Ther. , vol.85 , pp. 259-268
    • Chiang, A.P.1    Butte, A.J.2
  • 26
    • 79959380528 scopus 로고    scopus 로고
    • Predicting adverse drug reactions using publicly available PubChem BioAssay data
    • Pouliot, Y., Chiang, A. P., and Butte, A. J. (2011) Predicting adverse drug reactions using publicly available PubChem BioAssay data Clin. Pharmacol. Ther. 90, 90-99 10.1038/clpt.2011.81
    • (2011) Clin. Pharmacol. Ther. , vol.90 , pp. 90-99
    • Pouliot, Y.1    Chiang, A.P.2    Butte, A.J.3
  • 28
    • 79953072390 scopus 로고    scopus 로고
    • Building the process-drug-side effect network to discover the relationship between biological processes and side effects
    • Lee, S., Lee, K. H., Song, M., and Lee, D. (2011) Building the process-drug-side effect network to discover the relationship between biological processes and side effects BMC Bioinf. 12, S2 10.1186/1471-2105-12-S2-S2
    • (2011) BMC Bioinf , vol.12 , pp. S2
    • Lee, S.1    Lee, K.H.2    Song, M.3    Lee, D.4
  • 31
    • 84927559916 scopus 로고    scopus 로고
    • Role of text mining in early identification of potential drug safety issues
    • Liu, M., Hu, Y., and Tang, B. (2014) Role of text mining in early identification of potential drug safety issues Methods Mol. Biol. 1159, 227-251 10.1007/978-1-4939-0709-0-13
    • (2014) Methods Mol. Biol. , vol.1159 , pp. 227-251
    • Liu, M.1    Hu, Y.2    Tang, B.3
  • 33
    • 84901857191 scopus 로고    scopus 로고
    • Digital drug safety surveillance: monitoring pharmaceutical products in twitter
    • Freifeld, C. C., Brownstein, J. S., Menone, C. M., Bao, W., Filice, R., Kass-Hout, T., and Dasgupta, N. (2014) Digital drug safety surveillance: monitoring pharmaceutical products in twitter Drug Saf. 37, 343-350 10.1007/s40264-014-0155-x
    • (2014) Drug Saf , vol.37 , pp. 343-350
    • Freifeld, C.C.1    Brownstein, J.S.2    Menone, C.M.3    Bao, W.4    Filice, R.5    Kass-Hout, T.6    Dasgupta, N.7
  • 34
    • 84902553209 scopus 로고    scopus 로고
    • Formalizing MedDRA to support semantic reasoning on adverse drug reaction terms
    • Bousquet, C., Sadou, é., Souvignet, J., Jaulent, M. C., and Declerck, G. (2014) Formalizing MedDRA to support semantic reasoning on adverse drug reaction terms J. Biomed. Inf. 49, 282-291 10.1016/j.jbi.2014.03.012
    • (2014) J. Biomed. Inf. , vol.49 , pp. 282-291
    • Bousquet, C.1    Sadou, É.2    Souvignet, J.3    Jaulent, M.C.4    Declerck, G.5
  • 35
    • 84944725194 scopus 로고    scopus 로고
    • ADReCS: an ontology database for aiding standardization and hierarchical classification of adverse drug reaction terms
    • Cai, M. C., Xu, Q., Pan, Y. J., Pan, W., Ji, N., Li, Y. B., Jin, H. J., Liu, K., and Ji, Z. L. (2015) ADReCS: an ontology database for aiding standardization and hierarchical classification of adverse drug reaction terms Nucleic Acids Res. 43, D907-D913 10.1093/nar/gku1066
    • (2015) Nucleic Acids Res , vol.43 , pp. D907-D913
    • Cai, M.C.1    Xu, Q.2    Pan, Y.J.3    Pan, W.4    Ji, N.5    Li, Y.B.6    Jin, H.J.7    Liu, K.8    Ji, Z.L.9
  • 36
    • 22044450186 scopus 로고    scopus 로고
    • Public-released version of the Adverse Event Reporting System (AERS) database
    • Strauss, A., Lawrence Gould, A., Nelsen, L. M., Wiholm, B. E., and Jones, J. K. (2005) Public-released version of the Adverse Event Reporting System (AERS) database Clin. Ther. 27, 355-357 10.1016/S0149-2918(05)00053-6
    • (2005) Clin. Ther. , vol.27 , pp. 355-357
    • Strauss, A.1    Lawrence Gould, A.2    Nelsen, L.M.3    Wiholm, B.E.4    Jones, J.K.5
  • 37
    • 84858329412 scopus 로고    scopus 로고
    • Data-driven prediction of drug effects and interactions
    • Tatonetti, N. P., Ye, P. P., Daneshjou, R., and Altman, R. B. (2012) Data-driven prediction of drug effects and interactions Sci. Transl. Med. 4, 125ra31 10.1126/scitranslmed.3003377
    • (2012) Sci. Transl. Med. , vol.4 , pp. 125ra31
    • Tatonetti, N.P.1    Ye, P.P.2    Daneshjou, R.3    Altman, R.B.4
  • 39
    • 76149120425 scopus 로고    scopus 로고
    • A side effect resource to capture phenotypic effects of drugs
    • Kuhn, M., Campillos, M., Letunic, I., Jensen, L. J., and Bork, P. (2010) A side effect resource to capture phenotypic effects of drugs Mol. Syst. Biol. 6, 343 10.1038/msb.2009.98
    • (2010) Mol. Syst. Biol. , vol.6 , pp. 343
    • Kuhn, M.1    Campillos, M.2    Letunic, I.3    Jensen, L.J.4    Bork, P.5
  • 40
    • 0032991290 scopus 로고    scopus 로고
    • The medical dictionary for regulatory activities (MedDRA)
    • Brown, E. G., Wood, L., and Wood, S. (1999) The medical dictionary for regulatory activities (MedDRA) Drug Saf. 20, 109-117 10.2165/00002018-199920020-00002
    • (1999) Drug Saf , vol.20 , pp. 109-117
    • Brown, E.G.1    Wood, L.2    Wood, S.3
  • 41
    • 84944775041 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • World Drug Index. http://thomsonreuters.com/world-drug-index (accessed March 20, 2015).
  • 42
    • 84944775042 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • Pharmapendium. http://www.elsevier.com/online-tools/pharmapendium (accessed March 20, 2015).
  • 43
    • 84944775043 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • Toxicity Reference Database. http://actor.epa.gov/toxrefdb (accessed March 20, 2015).
  • 44
    • 84944775044 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • DrugMatrix. http://ntp.niehs.nih.gov/drugmatrix/index.html (accessed March 20, 2015).
  • 45
    • 51349085387 scopus 로고    scopus 로고
    • Data completeness: the Achilles heel of drug-target networks
    • Mestres, J., Gregori-Puigjané, E., Valverde, S., and Solé, R. V. (2008) Data completeness: the Achilles heel of drug-target networks Nat. Biotechnol. 26, 983-984 10.1038/nbt0908-983
    • (2008) Nat. Biotechnol. , vol.26 , pp. 983-984
    • Mestres, J.1    Gregori-Puigjané, E.2    Valverde, S.3    Solé, R.V.4
  • 46
    • 68949119585 scopus 로고    scopus 로고
    • The topology of drug-target interaction networks: implicit dependence on drug properties and target families
    • Mestres, J., Gregori-Puigjané, E., Valverde, S., and Solé, R. V. (2009) The topology of drug-target interaction networks: implicit dependence on drug properties and target families Mol. BioSyst. 5, 1051-1057 10.1039/b905821b
    • (2009) Mol. BioSyst. , vol.5 , pp. 1051-1057
    • Mestres, J.1    Gregori-Puigjané, E.2    Valverde, S.3    Solé, R.V.4
  • 47
    • 77952627289 scopus 로고    scopus 로고
    • Drug-target networks
    • Vogt, I. and Mestres, J. (2010) Drug-target networks Mol. Inf. 29, 10-14 10.1002/minf.200900069
    • (2010) Mol. Inf. , vol.29 , pp. 10-14
    • Vogt, I.1    Mestres, J.2
  • 48
    • 84889262928 scopus 로고    scopus 로고
    • Polypharmacology: foe or friend?
    • Peters, J. U. (2013) Polypharmacology: foe or friend? J. Med. Chem. 56, 8955-8971 10.1021/jm400856t
    • (2013) J. Med. Chem. , vol.56 , pp. 8955-8971
    • Peters, J.U.1
  • 49
    • 84871812725 scopus 로고    scopus 로고
    • On the origins of drug polypharmacology
    • Jalencas, X. and Mestres, J. (2013) On the origins of drug polypharmacology MedChemComm 4, 80-87 10.1039/C2MD20242E
    • (2013) MedChemComm , vol.4 , pp. 80-87
    • Jalencas, X.1    Mestres, J.2
  • 50
    • 84907943686 scopus 로고    scopus 로고
    • Polypharmacology: challenges and opportunities in drug discovery
    • Anighoro, A., Bajorath, J., and Rastelli, G. (2014) Polypharmacology: challenges and opportunities in drug discovery J. Med. Chem. 57, 7874-7887 10.1021/jm5006463
    • (2014) J. Med. Chem. , vol.57 , pp. 7874-7887
    • Anighoro, A.1    Bajorath, J.2    Rastelli, G.3
  • 51
    • 26944446576 scopus 로고    scopus 로고
    • In vitro safety pharmacology profiling: an essential tool for successful drug development
    • Whitebread, S., Hamon, J., Bojanic, D., and Urban, L. (2005) In vitro safety pharmacology profiling: an essential tool for successful drug development Drug Discovery Today 10, 1421-1433 10.1016/S1359-6446(05)03632-9
    • (2005) Drug Discovery Today , vol.10 , pp. 1421-1433
    • Whitebread, S.1    Hamon, J.2    Bojanic, D.3    Urban, L.4
  • 52
    • 40049100210 scopus 로고    scopus 로고
    • Analysis of pharmacology data and the prediction of adverse drug reaction and off-target effects from chemical structure
    • Bender, A., Scheiber, J., Glick, M., Davies, J. W., Azzaoui, K., Hamon, J., Urban, L., Whitebread, S., and Jenkins, J. L. (2007) Analysis of pharmacology data and the prediction of adverse drug reaction and off-target effects from chemical structure ChemMedChem 2, 861-873 10.1002/cmdc.200700026
    • (2007) ChemMedChem , vol.2 , pp. 861-873
    • Bender, A.1    Scheiber, J.2    Glick, M.3    Davies, J.W.4    Azzaoui, K.5    Hamon, J.6    Urban, L.7    Whitebread, S.8    Jenkins, J.L.9
  • 54
    • 77956795528 scopus 로고    scopus 로고
    • Anticipating drug side effects by comparative pharmacology
    • Garcia-Serna, R. and Mestres, J. (2010) Anticipating drug side effects by comparative pharmacology Expert Opin. Drug Metab. Toxicol. 6, 1253-1263 10.1517/17425255.2010.509343
    • (2010) Expert Opin. Drug Metab. Toxicol. , vol.6 , pp. 1253-1263
    • Garcia-Serna, R.1    Mestres, J.2
  • 55
    • 80054993341 scopus 로고    scopus 로고
    • Linking pharmacology to clinical reports: cyclobenzaprine and its possible association with serotonin syndrome
    • Mestres, J., Seifert, S. A., and Oprea, T. I. (2011) Linking pharmacology to clinical reports: cyclobenzaprine and its possible association with serotonin syndrome Clin. Pharmacol. Ther. 90, 662-665 10.1038/clpt.2011.177
    • (2011) Clin. Pharmacol. Ther. , vol.90 , pp. 662-665
    • Mestres, J.1    Seifert, S.A.2    Oprea, T.I.3
  • 57
    • 0037421590 scopus 로고    scopus 로고
    • Pharmacogenomics - drug disposition, drug targets, and side effects
    • Evans, W. E. and McLeod, H. L. (2003) Pharmacogenomics-drug disposition, drug targets, and side effects N. Engl. J. Med. 348, 538-549 10.1056/NEJMra020526
    • (2003) N. Engl. J. Med. , vol.348 , pp. 538-549
    • Evans, W.E.1    McLeod, H.L.2
  • 58
    • 0027178101 scopus 로고
    • Immunopharmacology and adverse drug reactions
    • Rieder, M. J. (1993) Immunopharmacology and adverse drug reactions J. Clin. Pharmacol. 33, 316-323 10.1002/j.1552-4604.1993.tb04663.x
    • (1993) J. Clin. Pharmacol. , vol.33 , pp. 316-323
    • Rieder, M.J.1
  • 60
    • 38949104743 scopus 로고    scopus 로고
    • Idiosyncratic drug reactions: past, present, and future
    • Uetrecht, J. (2008) Idiosyncratic drug reactions: past, present, and future Chem. Res. Toxicol. 21, 84-92 10.1021/tx700186p
    • (2008) Chem. Res. Toxicol. , vol.21 , pp. 84-92
    • Uetrecht, J.1
  • 61
    • 84880763009 scopus 로고    scopus 로고
    • Idiosyncratic adverse drug reactions: current concepts
    • Uetrecht, J. and Naisbitt, D. J. (2013) Idiosyncratic adverse drug reactions: current concepts Pharmacol. Rev. 65, 779-808 10.1124/pr.113.007450
    • (2013) Pharmacol. Rev. , vol.65 , pp. 779-808
    • Uetrecht, J.1    Naisbitt, D.J.2
  • 64
    • 84864240231 scopus 로고    scopus 로고
    • Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database
    • Hu, Y. and Bajorath, J. (2012) Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database J. Chem. Inf. Model. 52, 1806-1811 10.1021/ci300274c
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 1806-1811
    • Hu, Y.1    Bajorath, J.2
  • 65
    • 33846108633 scopus 로고    scopus 로고
    • BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
    • Liu, T., Lin, Y., Wen, X., Jorissen, R. N., and Gilson, M. K. (2007) BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities Nucleic Acids Res. 35, D198-D201 10.1093/nar/gkl999
    • (2007) Nucleic Acids Res , vol.35 , pp. D198-D201
    • Liu, T.1    Lin, Y.2    Wen, X.3    Jorissen, R.N.4    Gilson, M.K.5
  • 66
    • 79959453191 scopus 로고    scopus 로고
    • BindingDB and ChEMBL: online compound databases for drug discovery
    • Wassermann, A. M. and Bajorath, J. (2011) BindingDB and ChEMBL: online compound databases for drug discovery Expert Opin. Drug Discovery 6, 683-687 10.1517/17460441.2011.579100
    • (2011) Expert Opin. Drug Discovery , vol.6 , pp. 683-687
    • Wassermann, A.M.1    Bajorath, J.2
  • 70
    • 84944775045 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • PDSP: National Institute of Mental Health′s Psychoactive Drug Screening Program. http://pdspdb.unc.edu (accessed March 20, 2015).
    • PDSP1
  • 73
    • 84892624109 scopus 로고    scopus 로고
    • Adverse outcome pathways: hype or hope?
    • Vinken, M., Whelan, M., and Rogiers, V. (2014) Adverse outcome pathways: hype or hope? Arch. Toxicol. 88, 1-2 10.1007/s00204-013-1093-6
    • (2014) Arch. Toxicol. , vol.88 , pp. 1-2
    • Vinken, M.1    Whelan, M.2    Rogiers, V.3
  • 79
    • 84944775046 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • AOP-KB. http://aopkb.org (accessed March 20, 2015).
  • 80
    • 84555188306 scopus 로고    scopus 로고
    • The KEGG databases and tools facilitating omics analysis: latest developments involving human diseases and pharmaceuticals
    • Kotera, M., Hirakawa, M., Tokimatsu, T., Goto, S., and Kanehisa, M. (2012) The KEGG databases and tools facilitating omics analysis: latest developments involving human diseases and pharmaceuticals Methods Mol. Biol. 802, 19-39 10.1007/978-1-61779-400-1-2
    • (2012) Methods Mol. Biol. , vol.802 , pp. 19-39
    • Kotera, M.1    Hirakawa, M.2    Tokimatsu, T.3    Goto, S.4    Kanehisa, M.5
  • 82
    • 33749162813 scopus 로고    scopus 로고
    • Treatment of poisoning caused by beta-adrenergic and calcium-channel blockers
    • Shepherd, G. (2006) Treatment of poisoning caused by beta-adrenergic and calcium-channel blockers Am. J. Health-Syst. Pharm. 63, 1828-1835 10.2146/ajhp060041
    • (2006) Am. J. Health-Syst. Pharm. , vol.63 , pp. 1828-1835
    • Shepherd, G.1
  • 83
    • 67349158821 scopus 로고    scopus 로고
    • Reversible bronchospasm with the cardio-selective beta-blocker celiprolol in a non-asthmatic subject
    • Ahmed, R. and Branley, H. M. (2009) Reversible bronchospasm with the cardio-selective beta-blocker celiprolol in a non-asthmatic subject Respir. Med. CME 2, 141-143 10.1016/j.rmedc.2008.10.019
    • (2009) Respir. Med. CME , vol.2 , pp. 141-143
    • Ahmed, R.1    Branley, H.M.2
  • 84
    • 84880035894 scopus 로고    scopus 로고
    • A history of the role of the hERG channel in cardiac risk assessment
    • Rampe, D. and Brown, A. M. (2013) A history of the role of the hERG channel in cardiac risk assessment J. Pharmacol. Toxicol. Methods 68, 13-22 10.1016/j.vascn.2013.03.005
    • (2013) J. Pharmacol. Toxicol. Methods , vol.68 , pp. 13-22
    • Rampe, D.1    Brown, A.M.2
  • 85
    • 33846017361 scopus 로고    scopus 로고
    • Drugs and valvular heart disease
    • Roth, B. L. (2007) Drugs and valvular heart disease N. Engl. J. Med. 356, 6-9 10.1056/NEJMp068265
    • (2007) N. Engl. J. Med. , vol.356 , pp. 6-9
    • Roth, B.L.1
  • 88
    • 84859178050 scopus 로고    scopus 로고
    • Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
    • Kirchmair, J., Williamson, M. J., Tyzack, J. D., Tan, L., Bond, P. J., Bender, A., and Glen, R. C. (2012) Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J. Chem. Inf. Model. 52, 617-648 10.1021/ci200542m
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 617-648
    • Kirchmair, J.1    Williamson, M.J.2    Tyzack, J.D.3    Tan, L.4    Bond, P.J.5    Bender, A.6    Glen, R.C.7
  • 89
    • 84879597556 scopus 로고    scopus 로고
    • Pragmatic approaches to using computational methods to predict xenobiotic metabolism
    • Piechota, P., Cronin, M. T. D., Hewitt, M., and Madden, J. C. (2013) Pragmatic approaches to using computational methods to predict xenobiotic metabolism J. Chem. Inf. Model. 53, 1282-1293 10.1021/ci400050v
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 1282-1293
    • Piechota, P.1    Cronin, M.T.D.2    Hewitt, M.3    Madden, J.C.4
  • 91
    • 0346250848 scopus 로고    scopus 로고
    • Idiosyncratic toxicity: the role of toxicophores and bioactivation
    • Williams, D. P. and Park, B. K. (2003) Idiosyncratic toxicity: the role of toxicophores and bioactivation Drug Discovery Today 8, 1044-1050 10.1016/S1359-6446(03)02888-5
    • (2003) Drug Discovery Today , vol.8 , pp. 1044-1050
    • Williams, D.P.1    Park, B.K.2
  • 92
    • 12144257810 scopus 로고    scopus 로고
    • Derivation and validation of toxicophores for mutagenicity prediction
    • Kazius, J., McGuire, R., and Bursi, R. (2005) Derivation and validation of toxicophores for mutagenicity prediction J. Med. Chem. 48, 312-320 10.1021/jm040835a
    • (2005) J. Med. Chem. , vol.48 , pp. 312-320
    • Kazius, J.1    McGuire, R.2    Bursi, R.3
  • 93
    • 49449102568 scopus 로고    scopus 로고
    • Toxicophores, reactive metabolites and drug safety: when is it a cause for concern?
    • Kalgutkar, A. S., Fate, G., Didiuk, M. T., and Bauman, J. (2008) Toxicophores, reactive metabolites and drug safety: when is it a cause for concern? Expert Rev. Clin. Pharmacol. 1, 515-531 10.1586/17512433.1.4.515
    • (2008) Expert Rev. Clin. Pharmacol. , vol.1 , pp. 515-531
    • Kalgutkar, A.S.1    Fate, G.2    Didiuk, M.T.3    Bauman, J.4
  • 95
    • 81855190694 scopus 로고    scopus 로고
    • A review of the use of in silico methods to predict the chemistry of molecular initiating events related to drug toxicity
    • Ellison, C. M., Enoch, S. J., and Cronin, M. T. D. (2011) A review of the use of in silico methods to predict the chemistry of molecular initiating events related to drug toxicity Expert Opin. Drug Metab. Toxicol. 7, 1481-1495 10.1517/17425255.2011.629186
    • (2011) Expert Opin. Drug Metab. Toxicol. , vol.7 , pp. 1481-1495
    • Ellison, C.M.1    Enoch, S.J.2    Cronin, M.T.D.3
  • 96
    • 79958797884 scopus 로고    scopus 로고
    • In silico studies of the relationship between chemical structure and drug induced phospholipidosis
    • Przybylak, K. R. and Cronin, M. T. D. (2011) In silico studies of the relationship between chemical structure and drug induced phospholipidosis Mol. Inf. 30, 415-429 10.1002/minf.201000164
    • (2011) Mol. Inf. , vol.30 , pp. 415-429
    • Przybylak, K.R.1    Cronin, M.T.D.2
  • 97
    • 84902259948 scopus 로고    scopus 로고
    • Building on a solid foundation: SAR and QSAR as a fundamental strategy to reduce animal testing
    • Sullivan, K. M., Manuppello, J. R., and Willett, C. E. (2014) Building on a solid foundation: SAR and QSAR as a fundamental strategy to reduce animal testing SAR QSAR Environ. Res. 25, 357-365 10.1080/1062936X.2014.907203
    • (2014) SAR QSAR Environ. Res. , vol.25 , pp. 357-365
    • Sullivan, K.M.1    Manuppello, J.R.2    Willett, C.E.3
  • 98
    • 84919808057 scopus 로고    scopus 로고
    • Comparison of Cramer classification between ToxTree, the OECD QSAR Toolbox and expert judgment
    • Bhatia, S., Schultz, T., Roberts, D., Shen, J., Kromidas, L., and Marie Api, A. (2015) Comparison of Cramer classification between ToxTree, the OECD QSAR Toolbox and expert judgment Regul. Toxicol. Pharmacol. 71, 52-62 10.1016/j.yrtph.2014.11.005
    • (2015) Regul. Toxicol. Pharmacol. , vol.71 , pp. 52-62
    • Bhatia, S.1    Schultz, T.2    Roberts, D.3    Shen, J.4    Kromidas, L.5    Marie Api, A.6
  • 99
    • 53849148292 scopus 로고    scopus 로고
    • An evaluation of the implementation of the Cramer classification scheme in the Toxtree software
    • Patlewicz, G., Jeliazkova, N., Safford, R. J., Worth, A. P., and Aleksiev, B. (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software SAR QSAR Environ. Res. 19, 495-524 10.1080/10629360802083871
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 495-524
    • Patlewicz, G.1    Jeliazkova, N.2    Safford, R.J.3    Worth, A.P.4    Aleksiev, B.5
  • 101
    • 84865485155 scopus 로고    scopus 로고
    • ToxAlerts: A web server of structural alerts for toxic chemicals and compounds with potential adverse reactions
    • Sushko, I., Salmina, E., Potemkin, V. A., Poda, G., and Tetko, I. V. (2012) ToxAlerts: A web server of structural alerts for toxic chemicals and compounds with potential adverse reactions J. Chem. Inf. Model. 52, 2310-2316 10.1021/ci300245q
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 2310-2316
    • Sushko, I.1    Salmina, E.2    Potemkin, V.A.3    Poda, G.4    Tetko, I.V.5
  • 103
    • 84944775047 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • TOPKAT. http://accelrys.com/products/discovery-studio/admet.html (accessed March 20, 2015).
    • TOPKAT1
  • 104
    • 41149153371 scopus 로고    scopus 로고
    • An evaluation of the predictive ability of the QSAR software packages DEREK, HAZARDEXPERT, and TOPKAT to describe chemically-induced skin irritation
    • Mombelli, E. (2008) An evaluation of the predictive ability of the QSAR software packages DEREK, HAZARDEXPERT, and TOPKAT to describe chemically-induced skin irritation Altern. Lab. Anim. 36, 15-24
    • (2008) Altern. Lab. Anim. , vol.36 , pp. 15-24
    • Mombelli, E.1
  • 105
    • 2442548465 scopus 로고    scopus 로고
    • Assessment of the sensitivity of the computational programs DEREK, TOPKAT, and MCASE in the prediction of the genotoxicity of pharmaceutical molecules
    • Snyder, R. D., Pearl, G. S., Mandakas, G., Choy, W. N., Goodsaid, F., and Rosenblum, I. Y. (2004) Assessment of the sensitivity of the computational programs DEREK, TOPKAT, and MCASE in the prediction of the genotoxicity of pharmaceutical molecules Environ. Mol. Mutagen. 43, 143-158 10.1002/em.20013
    • (2004) Environ. Mol. Mutagen. , vol.43 , pp. 143-158
    • Snyder, R.D.1    Pearl, G.S.2    Mandakas, G.3    Choy, W.N.4    Goodsaid, F.5    Rosenblum, I.Y.6
  • 106
    • 0036319482 scopus 로고    scopus 로고
    • Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity
    • Cariello, N. F., Wilson, J. D., Britt, B. H., Wedd, D. J., Burlinson, B., and Gombar, V. (2002) Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity Mutagenesis 17, 321-329 10.1093/mutage/17.4.321
    • (2002) Mutagenesis , vol.17 , pp. 321-329
    • Cariello, N.F.1    Wilson, J.D.2    Britt, B.H.3    Wedd, D.J.4    Burlinson, B.5    Gombar, V.6
  • 108
    • 84944775048 scopus 로고    scopus 로고
    • accessed March 20, 2015
    • HazardExpertPro. http://www.compudrug.com/hazardexpertpro (accessed March 20, 2015).
  • 109
    • 40949161450 scopus 로고    scopus 로고
    • In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic
    • Marchant, C. A., Briggs, K. A., and Long, A. (2008) In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic Toxicol. Mech. Methods 18, 177-187 10.1080/15376510701857320
    • (2008) Toxicol. Mech. Methods , vol.18 , pp. 177-187
    • Marchant, C.A.1    Briggs, K.A.2    Long, A.3
  • 110
    • 40949161033 scopus 로고    scopus 로고
    • MultiCASE Expert Systems and the REACH initiative
    • Saiakhov, R. D. and Klopman, G. (2008) MultiCASE Expert Systems and the REACH initiative Toxicol. Mech. Methods 18, 159-175 10.1080/15376510701857460
    • (2008) Toxicol. Mech. Methods , vol.18 , pp. 159-175
    • Saiakhov, R.D.1    Klopman, G.2
  • 111
    • 47249146126 scopus 로고    scopus 로고
    • Drug target identification using side-effect similarity
    • Campillos, M., Kuhn, M., Gavin, A. C., Jensen, L. J., and Bork, P. (2008) Drug target identification using side-effect similarity Science 321, 263-266 10.1126/science.1158140
    • (2008) Science , vol.321 , pp. 263-266
    • Campillos, M.1    Kuhn, M.2    Gavin, A.C.3    Jensen, L.J.4    Bork, P.5
  • 112
    • 4143107932 scopus 로고    scopus 로고
    • Cyclooxygenase isozymes: the biology of prostaglandin synthesis and inhibition
    • Simmons, D. L., Botting, R. M., and Hla, T. (2004) Cyclooxygenase isozymes: the biology of prostaglandin synthesis and inhibition Pharmacol. Rev. 56, 387-437 10.1124/pr.56.3.3
    • (2004) Pharmacol. Rev. , vol.56 , pp. 387-437
    • Simmons, D.L.1    Botting, R.M.2    Hla, T.3
  • 114
    • 84895432647 scopus 로고    scopus 로고
    • Predictive in silico off-target profiling in drug discovery
    • Schmidt, F., Matter, H., Hessler, G., and Czich, A. (2014) Predictive in silico off-target profiling in drug discovery Future Med. Chem. 6, 295-317 10.4155/fmc.13.202
    • (2014) Future Med. Chem. , vol.6 , pp. 295-317
    • Schmidt, F.1    Matter, H.2    Hessler, G.3    Czich, A.4
  • 115
    • 79952115164 scopus 로고    scopus 로고
    • Ligand-based approaches to in silico pharmacology
    • Vidal, D., Garcia-Serna, R., and Mestres, J. (2011) Ligand-based approaches to in silico pharmacology Methods Mol. Biol. 672, 489-502 10.1007/978-1-60761-839-3-19
    • (2011) Methods Mol. Biol. , vol.672 , pp. 489-502
    • Vidal, D.1    Garcia-Serna, R.2    Mestres, J.3
  • 116
    • 84944775049 scopus 로고    scopus 로고
    • Chemotargets SL, Barcelona, Spain. (accessed March 20, 2015).
    • CTlink software, version 2015, Chemotargets SL, Barcelona, Spain. http://www.chemotargets.com (accessed March 20, 2015).
    • CTlink software, version 2015
  • 117
    • 30344486923 scopus 로고    scopus 로고
    • Tricyclic antidepressant poisoning: cardiovascular toxicity
    • Thanacoody, H. K. and Thomas, S. H. (2005) Tricyclic antidepressant poisoning: cardiovascular toxicity Toxicol. Rev. 24, 205-214 10.2165/00139709-200524030-00013
    • (2005) Toxicol. Rev. , vol.24 , pp. 205-214
    • Thanacoody, H.K.1    Thomas, S.H.2
  • 118
    • 0031884974 scopus 로고    scopus 로고
    • Neuromuscular relaxants as antagonists for M2 and M3 muscarinic receptors
    • Hou, V. Y., Hirshman, C. A., and Emala, C. W. (1998) Neuromuscular relaxants as antagonists for M2 and M3 muscarinic receptors Anesthesiology 88, 744-750 10.1097/00000542-199803000-00026
    • (1998) Anesthesiology , vol.88 , pp. 744-750
    • Hou, V.Y.1    Hirshman, C.A.2    Emala, C.W.3
  • 119
    • 84923176771 scopus 로고    scopus 로고
    • Calmodulin mutations causing catecholaminergic polymorphic ventricular tachycardia confer opposing functional and biophysical molecular changes
    • Søndergaard, M. T., Sorensen, A. B., Skov, L. L., Kjaer-Sorensen, K., Bauer, M. C., Nyegaard, M., Linse, S., Oxvig, C., and Overgaard, M. T. (2015) Calmodulin mutations causing catecholaminergic polymorphic ventricular tachycardia confer opposing functional and biophysical molecular changes FEBS J. 282, 803-816 10.1111/febs.13184
    • (2015) FEBS J , vol.282 , pp. 803-816
    • Søndergaard, M.T.1    Sorensen, A.B.2    Skov, L.L.3    Kjaer-Sorensen, K.4    Bauer, M.C.5    Nyegaard, M.6    Linse, S.7    Oxvig, C.8    Overgaard, M.T.9
  • 120
    • 84857719360 scopus 로고    scopus 로고
    • Update on cardiovascular safety of PPARgamma agonists and relevance to medicinal chemistry and clinical pharmacology
    • Ciudin, A., Hernandez, C., and Simó, R. (2012) Update on cardiovascular safety of PPARgamma agonists and relevance to medicinal chemistry and clinical pharmacology Curr. Top. Med. Chem. 12, 585-604 10.2174/156802612799436632
    • (2012) Curr. Top. Med. Chem. , vol.12 , pp. 585-604
    • Ciudin, A.1    Hernandez, C.2    Simó, R.3
  • 121
    • 84870513581 scopus 로고    scopus 로고
    • Use of rivastigmine or galantamine and risk of adverse cardiac events: a database study from the Netherlands
    • Kröger, E., Berkers, M., Carmichael, P. H., Souverein, P., van Marum, R., and Egberts, T. (2012) Use of rivastigmine or galantamine and risk of adverse cardiac events: a database study from the Netherlands Am. J. Geriatr. Pharmacother. 10, 373-380 10.1016/j.amjopharm.2012.11.002
    • (2012) Am. J. Geriatr. Pharmacother. , vol.10 , pp. 373-380
    • Kröger, E.1    Berkers, M.2    Carmichael, P.H.3    Souverein, P.4    Van Marum, R.5    Egberts, T.6
  • 122
    • 0034820943 scopus 로고    scopus 로고
    • Anthracycline-induced cardiomyopathy
    • Keefe, D. L. (2001) Anthracycline-induced cardiomyopathy Semin. Oncol. 28, 2-7 10.1053/sonc.2001.26431
    • (2001) Semin. Oncol. , vol.28 , pp. 2-7
    • Keefe, D.L.1
  • 124
    • 0032999257 scopus 로고    scopus 로고
    • Cardiovascular effects of rilmenidine, moxonidine and clonidine in conscious wild-type and D79N α2A-adrenoceptor transgenic mice
    • Zhu, Q. M., Lesnick, J. D., Jasper, J. R., MacLennan, S. J., Dillon, M. P., Eglen, R. M., and Blue, D. R. (1999) Cardiovascular effects of rilmenidine, moxonidine and clonidine in conscious wild-type and D79N α2A-adrenoceptor transgenic mice Br. J. Pharmacol. 126, 1522-1530 10.1038/sj.bjp.0702429
    • (1999) Br. J. Pharmacol. , vol.126 , pp. 1522-1530
    • Zhu, Q.M.1    Lesnick, J.D.2    Jasper, J.R.3    MacLennan, S.J.4    Dillon, M.P.5    Eglen, R.M.6    Blue, D.R.7
  • 125
    • 70350451514 scopus 로고    scopus 로고
    • Occult cardiotoxicity-toxic effects on cardiac ischemic tolerance
    • Golomb, E., Nyska, A., and Schwalb, H. (2009) Occult cardiotoxicity-toxic effects on cardiac ischemic tolerance Toxicol. Pathol. 37, 572-593 10.1177/0192623309339503
    • (2009) Toxicol. Pathol. , vol.37 , pp. 572-593
    • Golomb, E.1    Nyska, A.2    Schwalb, H.3
  • 126
    • 1642403331 scopus 로고    scopus 로고
    • Increased risk of myocardial infarction with duration of protease inhibitor therapy in HIV-infected men
    • Mary-Krause, M., Cotte, L., Simon, A., Partisani, M., and Costagliola, D. (2003) Increased risk of myocardial infarction with duration of protease inhibitor therapy in HIV-infected men AIDS 17, 2479-2486 10.1097/00002030-200311210-00010
    • (2003) AIDS , vol.17 , pp. 2479-2486
    • Mary-Krause, M.1    Cotte, L.2    Simon, A.3    Partisani, M.4    Costagliola, D.5
  • 128
    • 84876496265 scopus 로고    scopus 로고
    • Analysis of chemical and biological features yields mechanistic insights into drug side effects
    • Duran-Frigola, M. and Aloy, P. (2013) Analysis of chemical and biological features yields mechanistic insights into drug side effects Chem. Biol. 20, 594-603 10.1016/j.chembiol.2013.03.017
    • (2013) Chem. Biol. , vol.20 , pp. 594-603
    • Duran-Frigola, M.1    Aloy, P.2
  • 129
    • 84922811728 scopus 로고    scopus 로고
    • A chemo-centric view of human health and disease
    • Duran-Frigola, M., Rossell, D., and Aloy, P. (2014) A chemo-centric view of human health and disease Nat. Commun. 5, 5676 10.1038/ncomms6676
    • (2014) Nat. Commun. , vol.5 , pp. 5676
    • Duran-Frigola, M.1    Rossell, D.2    Aloy, P.3
  • 130
    • 84928996124 scopus 로고    scopus 로고
    • IntSide: a web server for the chemical and biological examination of drug side effects
    • Juan-Blanco, T., Duran-Frigola, M., and Aloy, P. (2015) IntSide: a web server for the chemical and biological examination of drug side effects Bioinformatics 31, 612-613 10.1093/bioinformatics/btu688
    • (2015) Bioinformatics , vol.31 , pp. 612-613
    • Juan-Blanco, T.1    Duran-Frigola, M.2    Aloy, P.3
  • 131
    • 79955969387 scopus 로고    scopus 로고
    • Predicting drug side-effect profiles: a chemical fragment-based approach
    • Pauwels, E., Stoven, V., and Yamanishi, Y. (2011) Predicting drug side-effect profiles: a chemical fragment-based approach BMC Bioinf. 12, 169 10.1186/1471-2105-12-169
    • (2011) BMC Bioinf , vol.12 , pp. 169
    • Pauwels, E.1    Stoven, V.2    Yamanishi, Y.3
  • 133
    • 84866460840 scopus 로고    scopus 로고
    • Relating drug-protein interaction network with drug side effects
    • Mizutani, S., Pauwels, E., Stoven, V., Goto, S., and Yamanishi, Y. (2012) Relating drug-protein interaction network with drug side effects Bioinformatics 28, 522-528 10.1093/bioinformatics/bts383
    • (2012) Bioinformatics , vol.28 , pp. 522-528
    • Mizutani, S.1    Pauwels, E.2    Stoven, V.3    Goto, S.4    Yamanishi, Y.5
  • 134
    • 0034669074 scopus 로고    scopus 로고
    • Dopamine D1A receptor function in a rodent model of tardive dyskinesia
    • Van Kampen, J. M. and Stoessl, A. J. (2000) Dopamine D1A receptor function in a rodent model of tardive dyskinesia Neuroscience 101, 629-635 10.1016/S0306-4522(00)00412-7
    • (2000) Neuroscience , vol.101 , pp. 629-635
    • Van Kampen, J.M.1    Stoessl, A.J.2
  • 135
    • 84920848626 scopus 로고    scopus 로고
    • Predicting toxicities of reactive metabolite-positive drug candidates
    • Kalgutkar, A. S. and Dalvie, D. (2015) Predicting toxicities of reactive metabolite-positive drug candidates Annu. Rev. Pharmacol. Toxicol. 55, 35-54 10.1146/annurev-pharmtox-010814-124720
    • (2015) Annu. Rev. Pharmacol. Toxicol. , vol.55 , pp. 35-54
    • Kalgutkar, A.S.1    Dalvie, D.2
  • 139
    • 53549100467 scopus 로고    scopus 로고
    • Can in vitro metabolism-dependent covalent binding data in liver microsomes distinguish hepatotoxic from nonhepatotoxic drugs? An analysis of 18 drugs with consideration of intrinsic clearance and daily dose
    • Obach, R. S., Kalgutkar, A. S., Soglia, J. R., and Zhao, S. X. (2008) Can in vitro metabolism-dependent covalent binding data in liver microsomes distinguish hepatotoxic from nonhepatotoxic drugs? An analysis of 18 drugs with consideration of intrinsic clearance and daily dose Chem. Res. Toxicol. 21, 1814-1822 10.1021/tx800161s
    • (2008) Chem. Res. Toxicol. , vol.21 , pp. 1814-1822
    • Obach, R.S.1    Kalgutkar, A.S.2    Soglia, J.R.3    Zhao, S.X.4
  • 141
    • 84923344632 scopus 로고    scopus 로고
    • Distant polypharmacology among MLP chemical probes
    • Antolín, A. A. and Mestres, J. (2015) Distant polypharmacology among MLP chemical probes ACS Chem. Biol. 10, 395-400 10.1021/cb500393m
    • (2015) ACS Chem. Biol. , vol.10 , pp. 395-400
    • Antolín, A.A.1    Mestres, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.