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Volumn 10, Issue 17, 2005, Pages 1191-1200

Reengineering the pharmaceutical industry by crash-testing molecules

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBIOTIC AGENT; ANTIHISTAMINIC AGENT; PROTEIN; PROTEIN TYROSINE KINASE INHIBITOR; SCORPION TOXIN BEKM 1; SCORPION TOXIN BMTX 3; SCORPION TOXIN CNERG 1; SCORPION VENOM; UNCLASSIFIED DRUG;

EID: 24944473469     PISSN: 13596446     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-6446(05)03557-9     Document Type: Review
Times cited : (30)

References (120)
  • 1
    • 14044266006 scopus 로고    scopus 로고
    • Failure rates in drug discovery and development: Will we ever get any better?
    • Bain W. Failure rates in drug discovery and development: will we ever get any better? Drug Discov World Fall 2004 9 18
    • (2004) Drug Discov World Fall , pp. 9-18
    • Bain, W.1
  • 2
    • 4344645978 scopus 로고    scopus 로고
    • Can the pharmaceutical industry reduce attrition rates
    • Kola I., Landis J. Can the pharmaceutical industry reduce attrition rates Nat. Rev. Drug Discov. 3 2004 711 715
    • (2004) Nat. Rev. Drug Discov. , vol.3 , pp. 711-715
    • Kola, I.1    Landis, J.2
  • 3
    • 24944532107 scopus 로고
    • Molecular modeling ushers in the age of rational biotech drug design
    • Pramik M.J. Molecular modeling ushers in the age of rational biotech drug design Genet. Eng News June 11 1989 38
    • (1989) Genet. Eng News June , vol.11 , pp. 38
    • Pramik, M.J.1
  • 5
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling towards prediction paradise?
    • van de Waterbeemd H., Gifford E. ADMET in silico modelling towards prediction paradise? Nat Rev. Drug Discov. 2 2003 192 204
    • (2003) Nat Rev. Drug Discov. , vol.2 , pp. 192-204
    • Van De Waterbeemd, H.1    Gifford, E.2
  • 6
    • 0037082199 scopus 로고    scopus 로고
    • The emerging importance of predictive ADME simulation in drug discovery
    • Beresford A.P. The emerging importance of predictive ADME simulation in drug discovery Drug Discov. Today 7 2002 109 116
    • (2002) Drug Discov. Today , vol.7 , pp. 109-116
    • Beresford, A.P.1
  • 7
    • 0036606241 scopus 로고    scopus 로고
    • Predicting ADME properties in silico: Methods and models
    • Butina D. Predicting ADME properties in silico: methods and models Drug Discov. Today. 7 Suppl. 2002 S83 S88
    • (2002) Drug Discov. Today. , vol.7 , Issue.SUPPL.
    • Butina, D.1
  • 12
    • 11944271721 scopus 로고    scopus 로고
    • A rational approach to maximize success rate in target discovery
    • Schneider M. A rational approach to maximize success rate in target discovery Arch. Pharm.(Weinheim) 337 2004 625 633
    • (2004) Arch. Pharm.(Weinheim) , vol.337 , pp. 625-633
    • Schneider, M.1
  • 13
    • 1542327276 scopus 로고    scopus 로고
    • Predicting undesirable drug interactions with promiscuous proteins in silico
    • Ekins S. Predicting undesirable drug interactions with promiscuous proteins in silico Drug Discov. Today 9 2004 276 285
    • (2004) Drug Discov. Today , vol.9 , pp. 276-285
    • Ekins, S.1
  • 14
    • 14044262453 scopus 로고    scopus 로고
    • Computational models for enzymes, transporters, channels and receptors relevant to ADME/TOX
    • Ekins S., Swaan P.W. Computational models for enzymes, transporters, channels and receptors relevant to ADME/TOX Rev. Comp. Chem. 20 2004 333 415
    • (2004) Rev. Comp. Chem. , vol.20 , pp. 333-415
    • Ekins, S.1    Swaan, P.W.2
  • 15
    • 15944366718 scopus 로고    scopus 로고
    • Applying computational and in vitro approaches to lead selection
    • Borchardt R.T. AAPS Press *et al.
    • Ekins S. Applying computational and in vitro approaches to lead selection Borchardt R.T. Pharmaceutical Profiling in Drug Discovery for Lead Selection 2004 AAPS Press 361 389
    • (2004) Pharmaceutical Profiling in Drug Discovery for Lead Selection , pp. 361-389
    • Ekins, S.1
  • 16
    • 17844372490 scopus 로고    scopus 로고
    • Computational identification of proteins for selectivity assays
    • Yoon S. Computational identification of proteins for selectivity assays Proteins 59 2005 434 443
    • (2005) Proteins , vol.59 , pp. 434-443
    • Yoon, S.1
  • 17
    • 0042160230 scopus 로고    scopus 로고
    • What is the relevance of bioinformatics to pharmacology? Trends Pharmacol
    • Whittaker P.A. What is the relevance of bioinformatics to pharmacology? Trends Pharmacol Sci. 24 2003 434 439
    • (2003) Sci. , vol.24 , pp. 434-439
    • Whittaker, P.A.1
  • 18
    • 15744388954 scopus 로고    scopus 로고
    • Target identification and validation in drug discovery: The role of proteomics
    • Kopec K.K. Target identification and validation in drug discovery: the role of proteomics Biochem. Pharmacol. 69 2005 1133 1139
    • (2005) Biochem. Pharmacol. , vol.69 , pp. 1133-1139
    • Kopec, K.K.1
  • 19
    • 0002933847 scopus 로고    scopus 로고
    • Predicting drug-drug interactions in silico using pharmacophores: A paradigm for the next millennium
    • Guner O.F. IUL
    • Ekins S. Predicting drug-drug interactions in silico using pharmacophores: a paradigm for the next millennium Guner O.F. Pharmacophore Perception, Development and Use in Drug Design 2002 IUL 269 299
    • (2002) Pharmacophore Perception, Development and Use in Drug Design , pp. 269-299
    • Ekins, S.1
  • 20
    • 0034460173 scopus 로고    scopus 로고
    • Progress in predicting human ADME parameters in silico
    • Ekins S. Progress in predicting human ADME parameters in silico J. Pharmacol. Toxicol. Methods 44 2000 251 272
    • (2000) J. Pharmacol. Toxicol. Methods , vol.44 , pp. 251-272
    • Ekins, S.1
  • 21
    • 0036589360 scopus 로고    scopus 로고
    • Towards a new age of virtual ADME/TOX and multidimensional drug discovery
    • Ekins S. Towards a new age of virtual ADME/TOX and multidimensional drug discovery J. Comput. Aided Mol. Des. 16 2002 381 401
    • (2002) J. Comput. Aided Mol. Des. , vol.16 , pp. 381-401
    • Ekins, S.1
  • 22
    • 0037107887 scopus 로고    scopus 로고
    • Structure-based virtual screening: An overview
    • Lyne P.D. Structure-based virtual screening: an overview Drug Discov. Today 7 2002 1047 1055
    • (2002) Drug Discov. Today , vol.7 , pp. 1047-1055
    • Lyne, P.D.1
  • 23
    • 0036740917 scopus 로고    scopus 로고
    • Why do we need so many chemical simialrity search methods? Drug Discov
    • Sheridan R.P., Kearsley S.K. Why do we need so many chemical simialrity search methods? Drug Discov Today 7 2002 903 911
    • (2002) Today , vol.7 , pp. 903-911
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 24
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtula and high-throughput screening
    • Bajorath J. Integration of virtula and high-throughput screening Nat. Rev. Drug Discov. 1 2002 882 894
    • (2002) Nat. Rev. Drug Discov. , vol.1 , pp. 882-894
    • Bajorath, J.1
  • 25
    • 0036316459 scopus 로고    scopus 로고
    • Innovative lead discovery: From geometry to function and ligand design
    • Klebe G. Innovative lead discovery: from geometry to function and ligand design Curr. Drug Discov. July 2003 27 30
    • (2003) Curr. Drug Discov. , pp. 27-30
    • Klebe, G.1
  • 27
    • 0035498999 scopus 로고    scopus 로고
    • The impact of informatics and computational chemistry on synthesis and screening
    • Manly C.J. The impact of informatics and computational chemistry on synthesis and screening Drug Discov. Today 6 2001 1101 1110
    • (2001) Drug Discov. Today , vol.6 , pp. 1101-1110
    • Manly, C.J.1
  • 28
    • 0030886937 scopus 로고    scopus 로고
    • Managing the drug discovery / development interface
    • Kennedy T. Managing the drug discovery / development interface Drug Discov. Today 2 1997 436 444
    • (1997) Drug Discov. Today , vol.2 , pp. 436-444
    • Kennedy, T.1
  • 29
    • 0033757840 scopus 로고    scopus 로고
    • From structure to function: Approaches and limitations
    • Thornton J.M. From structure to function: approaches and limitations Nat. Struct. Biol. 7 Suppl. 2000 991 994
    • (2000) Nat. Struct. Biol. , vol.7 , Issue.SUPPL. , pp. 991-994
    • Thornton, J.M.1
  • 30
    • 0036147568 scopus 로고    scopus 로고
    • Multiple diverse ligands binding at a single protein site: A matter of pre-existing populations
    • Ma B. Multiple diverse ligands binding at a single protein site: A matter of pre-existing populations Protein Sci. 11 2002 184 197
    • (2002) Protein Sci. , vol.11 , pp. 184-197
    • Ma, B.1
  • 31
    • 0033974667 scopus 로고    scopus 로고
    • Accomodating protein flexibility in computational drug design
    • Carlson H.A., McCammon J.A. Accomodating protein flexibility in computational drug design Mol. Pharmacol. 57 2000 213 218
    • (2000) Mol. Pharmacol. , vol.57 , pp. 213-218
    • Carlson, H.A.1    McCammon, J.A.2
  • 32
    • 0037422596 scopus 로고    scopus 로고
    • Structural basis and prediction of substrate specificity in protein serine/threonine kinases
    • Brinkworth R.I. Structural basis and prediction of substrate specificity in protein serine/threonine kinases Proc. Natl. Acad. Sci. U. S. A. 100 2003 74 79
    • (2003) Proc. Natl. Acad. Sci. U. S. A. , vol.100 , pp. 74-79
    • Brinkworth, R.I.1
  • 33
    • 0036720460 scopus 로고    scopus 로고
    • Progress toward virtual screening for drug side effects
    • Rockey W.M., Elcock A.H. Progress toward virtual screening for drug side effects Proteins 48 2002 664 671
    • (2002) Proteins , vol.48 , pp. 664-671
    • Rockey, W.M.1    Elcock, A.H.2
  • 34
    • 0035217619 scopus 로고    scopus 로고
    • Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach
    • Chen Y.Z., Ung C.Y. Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach J. Mol. Graph. Model. 20 2001 199 218
    • (2001) J. Mol. Graph. Model. , vol.20 , pp. 199-218
    • Chen, Y.Z.1    Ung, C.Y.2
  • 35
    • 0036007208 scopus 로고    scopus 로고
    • Virtual screening and fast automated docking methods
    • Schneider G., Bohm H-J. Virtual screening and fast automated docking methods Drug Discov. Today 7 2002 64 70
    • (2002) Drug Discov. Today , vol.7 , pp. 64-70
    • Schneider, G.1    Bohm, H.-J.2
  • 36
    • 0002716825 scopus 로고    scopus 로고
    • Combinatorial and computational approaches in structure-based drug design
    • Kubinyi H. Combinatorial and computational approaches in structure-based drug design Drug Discov. Dev. 1 1998 16 27
    • (1998) Drug Discov. Dev. , vol.1 , pp. 16-27
    • Kubinyi, H.1
  • 37
    • 0141776531 scopus 로고    scopus 로고
    • Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs
    • Shimada J. Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs Targets 1 2002 196 205
    • (2002) Targets , vol.1 , pp. 196-205
    • Shimada, J.1
  • 38
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan W.J. Prediction of drug absorption using multivariate statistics J. Med. Chem. 43 2000 3867 3877
    • (2000) J. Med. Chem. , vol.43 , pp. 3867-3877
    • Egan, W.J.1
  • 39
    • 0037079584 scopus 로고    scopus 로고
    • Computation of the physio-chemical properties and data mining of large molecular libraries
    • Cheng A. Computation of the physio-chemical properties and data mining of large molecular libraries J. Comput. Chem. 23 2002 172 183
    • (2002) J. Comput. Chem. , vol.23 , pp. 172-183
    • Cheng, A.1
  • 40
    • 0037142372 scopus 로고    scopus 로고
    • Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
    • Matter H. Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa J. Med. Chem. 45 2002 2749 2769
    • (2002) J. Med. Chem. , vol.45 , pp. 2749-2769
    • Matter, H.1
  • 41
    • 0037464483 scopus 로고    scopus 로고
    • CoMFA and homology-based models of the glycine binding site of N-methyl-d-aspartate receptor
    • Tikhonova I.G. CoMFA and homology-based models of the glycine binding site of N-methyl-d-aspartate receptor J. Med. Chem. 46 2003 1609 1616
    • (2003) J. Med. Chem. , vol.46 , pp. 1609-1616
    • Tikhonova, I.G.1
  • 42
    • 0037028020 scopus 로고    scopus 로고
    • Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling
    • Sharma V., Duffel M.W. Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling J. Med. Chem. 45 2002 5514 5522
    • (2002) J. Med. Chem. , vol.45 , pp. 5514-5522
    • Sharma, V.1    Duffel, M.W.2
  • 43
    • 1842450527 scopus 로고    scopus 로고
    • Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening
    • Lyne P.D. Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening J. Med. Chem. 47 2004 1962 1968
    • (2004) J. Med. Chem. , vol.47 , pp. 1962-1968
    • Lyne, P.D.1
  • 44
    • 0032058905 scopus 로고    scopus 로고
    • RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying priveleged molecular fragments with useful applications in combinatorial chemistry
    • Lewell X.Q. RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying priveleged molecular fragments with useful applications in combinatorial chemistry J. Chem. Inf. Comp. Sci. 38 1998 511 522
    • (1998) J. Chem. Inf. Comp. Sci. , vol.38 , pp. 511-522
    • Lewell, X.Q.1
  • 45
    • 0037153217 scopus 로고    scopus 로고
    • A new approach to finding natural chemical structure classes
    • Xu J. A new approach to finding natural chemical structure classes J. Med. Chem. 45 2002 5311 5320
    • (2002) J. Med. Chem. , vol.45 , pp. 5311-5320
    • Xu, J.1
  • 46
    • 7744243992 scopus 로고    scopus 로고
    • Bioisosterism: A rational approach in drug design
    • Patani G.A., LaVoie E.J. Bioisosterism: A rational approach in drug design Chem. Rev. 96 1996 3147 3176
    • (1996) Chem. Rev. , vol.96 , pp. 3147-3176
    • Patani, G.A.1    Lavoie, E.J.2
  • 47
    • 0037362041 scopus 로고    scopus 로고
    • Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like properties
    • Ertl P. Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like properties J. Chem. Inf. Comp. Sci. 43 2003 374 380
    • (2003) J. Chem. Inf. Comp. Sci. , vol.43 , pp. 374-380
    • Ertl, P.1
  • 48
    • 0021745755 scopus 로고
    • Functional group contributions to drug-receptor interactions
    • Andrews P.R. Functional group contributions to drug-receptor interactions J. Med. Chem. 27 1984 1648 1657
    • (1984) J. Med. Chem. , vol.27 , pp. 1648-1657
    • Andrews, P.R.1
  • 49
    • 0036051992 scopus 로고    scopus 로고
    • High-throughput crystallography for lead discovery in drug design
    • Blundell T.L. High-throughput crystallography for lead discovery in drug design Nat. Rev. Drug Discov. 1 2002 45 54
    • (2002) Nat. Rev. Drug Discov. , vol.1 , pp. 45-54
    • Blundell, T.L.1
  • 51
    • 11844301261 scopus 로고    scopus 로고
    • Recent developments in the PHENIX software for automated crystallographic structure determination
    • Adams P.D. Recent developments in the PHENIX software for automated crystallographic structure determination J. Synchrotron Radiat. 11 2004 53 55
    • (2004) J. Synchrotron Radiat. , vol.11 , pp. 53-55
    • Adams, P.D.1
  • 52
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski C.A. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Deliv. Rev. 23 1997 3 25
    • (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1
  • 53
    • 0001334658 scopus 로고    scopus 로고
    • Design principles for orally bioavailable drugs
    • Navia M.A., Chaturvedi P.R. Design principles for orally bioavailable drugs Drug Discov. Today 1 1996 179 189
    • (1996) Drug Discov. Today , vol.1 , pp. 179-189
    • Navia, M.A.1    Chaturvedi, P.R.2
  • 54
    • 0037030653 scopus 로고    scopus 로고
    • Molecular properties that influence the oral bioavailability of drug candidates
    • Veber D.F. Molecular properties that influence the oral bioavailability of drug candidates J. Med. Chem. 45 2002 2615 2623
    • (2002) J. Med. Chem. , vol.45 , pp. 2615-2623
    • Veber, D.F.1
  • 55
    • 0037566356 scopus 로고    scopus 로고
    • Examination of the computed molecular properties of compounds selected for clinical development
    • Blake J. Examination of the computed molecular properties of compounds selected for clinical development Biotechniques (June Suppl.) 2003 16 20
    • (2003) Biotechniques (June Suppl.) , pp. 16-20
    • Blake, J.1
  • 56
    • 0035438391 scopus 로고    scopus 로고
    • Is there a difference between leads and drugs? a historical perspective
    • Oprea T.I. Is there a difference between leads and drugs? A historical perspective J. Chem. Inf. Comput. Sci. 41 2001 1308 1315
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1308-1315
    • Oprea, T.I.1
  • 58
    • 0037468884 scopus 로고    scopus 로고
    • A comparison of physicochemical property profiles of development and marketed oral drugs
    • Wenlock M.C. A comparison of physicochemical property profiles of development and marketed oral drugs J. Med. Chem. 46 2003 1250 1256
    • (2003) J. Med. Chem. , vol.46 , pp. 1250-1256
    • Wenlock, M.C.1
  • 59
    • 0347361638 scopus 로고    scopus 로고
    • Characteristic physical properties and structural fragments of marketed oral drugs
    • Vieth M. Characteristic physical properties and structural fragments of marketed oral drugs J. Med. Chem. 47 2004 224 232
    • (2004) J. Med. Chem. , vol.47 , pp. 224-232
    • Vieth, M.1
  • 61
    • 0036891062 scopus 로고    scopus 로고
    • In silico prediction of ADME and pharmacokinetics: Report of an expert meeting organised by COST B15
    • Boobis A. In silico prediction of ADME and pharmacokinetics: Report of an expert meeting organised by COST B15 Eur. J. Pharm. Sci. 17 2002 183 193
    • (2002) Eur. J. Pharm. Sci. , vol.17 , pp. 183-193
    • Boobis, A.1
  • 62
    • 0037204541 scopus 로고    scopus 로고
    • Computer systems for the prediction of toxicity: An update
    • Greene N. Computer systems for the prediction of toxicity: an update Adv. Drug Deliv. Rev. 54 2002 417 431
    • (2002) Adv. Drug Deliv. Rev. , vol.54 , pp. 417-431
    • Greene, N.1
  • 63
    • 84970501178 scopus 로고
    • Ferguson's principle and the prediction of fatal drug levels in blood
    • King L.A. Ferguson's principle and the prediction of fatal drug levels in blood Hum. Toxicol. 4 1985 273 278
    • (1985) Hum. Toxicol. , vol.4 , pp. 273-278
    • King, L.A.1
  • 64
    • 0026378415 scopus 로고
    • QSAR approach to estimation of the distribution of xenobiotics and the target organ in the body
    • Tichy M. QSAR approach to estimation of the distribution of xenobiotics and the target organ in the body Drug Metabol. Drug Interact. 9 1991 191 200
    • (1991) Drug Metabol. Drug Interact. , vol.9 , pp. 191-200
    • Tichy, M.1
  • 65
    • 0027146042 scopus 로고
    • Bronchospasmolytic activity and toxicity modeling of theophylline derivatives by a microcomputer based method
    • Mekenyan O. Bronchospasmolytic activity and toxicity modeling of theophylline derivatives by a microcomputer based method Arzneim. Forsch./Drug Res. 43 1993 1341 1350
    • (1993) Arzneim. Forsch./Drug Res. , vol.43 , pp. 1341-1350
    • Mekenyan, O.1
  • 66
    • 0036489458 scopus 로고    scopus 로고
    • On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds
    • Blower P. On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds J. Chem. Inf. Comput. Sci. 42 2002 393 404
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 393-404
    • Blower, P.1
  • 67
    • 0037185564 scopus 로고    scopus 로고
    • Mixture deconvolution and analysis of Ames mutagenicity data
    • Young S.S. Mixture deconvolution and analysis of Ames mutagenicity data Chemomet. Intell. Lab. Syst. 60 2002 5 11
    • (2002) Chemomet. Intell. Lab. Syst. , vol.60 , pp. 5-11
    • Young, S.S.1
  • 68
    • 0036489456 scopus 로고    scopus 로고
    • An integrated SOM-fuzzy ARTMAP neural system for the evaluation of toxicity
    • Espinosa G. An integrated SOM-fuzzy ARTMAP neural system for the evaluation of toxicity J. Chem. Inf. Comput. Sci. 42 2002 343 359
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 343-359
    • Espinosa, G.1
  • 69
    • 0025743161 scopus 로고
    • Predicting chemically induced duodenal ulcer and adrenal necrosis with classification trees
    • Giampaolo C. Predicting chemically induced duodenal ulcer and adrenal necrosis with classification trees Proc. Natl. Acad. Sci. U. S. A. 88 1991 6298 6302
    • (1991) Proc. Natl. Acad. Sci. U. S. A. , vol.88 , pp. 6298-6302
    • Giampaolo, C.1
  • 70
    • 0242624535 scopus 로고    scopus 로고
    • Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices
    • Contrera J.F. Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices Regul. Toxicol. Pharmacol. 38 2003 243 259
    • (2003) Regul. Toxicol. Pharmacol. , vol.38 , pp. 243-259
    • Contrera, J.F.1
  • 71
    • 0037057326 scopus 로고    scopus 로고
    • Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs
    • Duart M.J. Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs Int. J. Pharmaceut. 246 2002 111 119
    • (2002) Int. J. Pharmaceut. , vol.246 , pp. 111-119
    • Duart, M.J.1
  • 72
    • 0037192325 scopus 로고    scopus 로고
    • Distributed structure-searchable toxicity (DSSTox) public database network: A proposal
    • Richard A.M., Williams C.R. Distributed structure-searchable toxicity (DSSTox) public database network: a proposal Mutat. Res. 499 2002 27 52
    • (2002) Mutat. Res. , vol.499 , pp. 27-52
    • Richard, A.M.1    Williams, C.R.2
  • 73
    • 0037938815 scopus 로고    scopus 로고
    • Systems toxicology and the Chemical Effects in Biological Systems (CEBS) knowledge base
    • Waters M. Systems toxicology and the Chemical Effects in Biological Systems (CEBS) knowledge base EHP Toxicogenomics 111 1T 2003 15 28
    • (2003) EHP Toxicogenomics , vol.111 , Issue.1 T , pp. 15-28
    • Waters, M.1
  • 74
    • 0344309217 scopus 로고    scopus 로고
    • Towards in silico prediction of immunogenic epitopes
    • Flower D. Towards in silico prediction of immunogenic epitopes Trends Immunol. 24 2003 667 674
    • (2003) Trends Immunol. , vol.24 , pp. 667-674
    • Flower, D.1
  • 75
    • 0037044745 scopus 로고    scopus 로고
    • New binding site on common molecular scaffold provides HERG channel specificity of scorpion toxin BeKm-1
    • Korolkova Y.V. New binding site on common molecular scaffold provides HERG channel specificity of scorpion toxin BeKm-1 J. Biol. Chem. 277 2002 43104 43109
    • (2002) J. Biol. Chem. , vol.277 , pp. 43104-43109
    • Korolkova, Y.V.1
  • 76
    • 0037468651 scopus 로고    scopus 로고
    • Solution structure of CnErg1 (Ergtoxin), a HERG specific scorpion toxin
    • Torres A. Solution structure of CnErg1 (Ergtoxin), a HERG specific scorpion toxin FEBS Lett. 539 2003 138 142
    • (2003) FEBS Lett. , vol.539 , pp. 138-142
    • Torres, A.1
  • 77
    • 1642546220 scopus 로고    scopus 로고
    • BmTx3, a scorpion toxin with two putative functional faces separately active on A-type K+ and HERG currents
    • Huys I. BmTx3, a scorpion toxin with two putative functional faces separately active on A-type K+ and HERG currents Biochem. J. 378 2004 745 752
    • (2004) Biochem. J. , vol.378 , pp. 745-752
    • Huys, I.1
  • 78
    • 0036229805 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure activity relationship for the inhibition of the hERG (human ether-a-gogo related gene) potassium channel
    • Ekins S. Three-dimensional quantitative structure activity relationship for the inhibition of the hERG (human ether-a-gogo related gene) potassium channel J. Pharmacol. Exp. Therapeut. 301 2002 427 434
    • (2002) J. Pharmacol. Exp. Therapeut. , vol.301 , pp. 427-434
    • Ekins, S.1
  • 79
    • 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. Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K+ channel blockers J. Med. Chem. 45 2002 3844 3853
    • (2002) J. Med. Chem. , vol.45 , pp. 3844-3853
    • Cavalli, A.1
  • 82
    • 0742305866 scopus 로고    scopus 로고
    • Network biology: Understanding the cell's functional organization
    • Barabasi A-L., Oltvai Z.N. Network biology: understanding the cell's functional organization Nat. Rev. Genet. 5 2004 101 113
    • (2004) Nat. Rev. Genet. , vol.5 , pp. 101-113
    • Barabasi, A.-L.1    Oltvai, Z.N.2
  • 83
    • 0345600247 scopus 로고    scopus 로고
    • A protein interaction map of Drosophila melanogaster
    • Giot L. A protein interaction map of Drosophila melanogaster Science 302 2003 1727 1736
    • (2003) Science , vol.302 , pp. 1727-1736
    • Giot, L.1
  • 84
    • 0030641668 scopus 로고    scopus 로고
    • What lies beyond bioinformatics? Nat
    • Palsson B.O. What lies beyond bioinformatics? Nat Biotechnol. 15 1997 3 4
    • (1997) Biotechnol. , vol.15 , pp. 3-4
    • Palsson, B.O.1
  • 85
    • 0037079054 scopus 로고    scopus 로고
    • Computational systems biology
    • Kitano H. Computational systems biology Nature 420 2002 206 210
    • (2002) Nature , vol.420 , pp. 206-210
    • Kitano, H.1
  • 86
    • 2942576105 scopus 로고    scopus 로고
    • Data-driven computer simulation of human cancer cell
    • Christopher R. Data-driven computer simulation of human cancer cell Ann. N. Y. Acad. Sci. 1020 2004 132 153
    • (2004) Ann. N. Y. Acad. Sci. , vol.1020 , pp. 132-153
    • Christopher, R.1
  • 87
    • 20844461165 scopus 로고    scopus 로고
    • In silico modeling and simulation of bone biology: A proposal
    • Defranoux N.A. In silico modeling and simulation of bone biology: a proposal J. Bone Miner. Res. 20 2005 1079 1084
    • (2005) J. Bone Miner. Res. , vol.20 , pp. 1079-1084
    • Defranoux, N.A.1
  • 88
    • 10744233471 scopus 로고    scopus 로고
    • Method for analyzing signaling networks in complex cellular systems
    • Plavec I. Method for analyzing signaling networks in complex cellular systems Proc. Natl. Acad. Sci. U. S. A. 101 2004 1223 1228
    • (2004) Proc. Natl. Acad. Sci. U. S. A. , vol.101 , pp. 1223-1228
    • Plavec, I.1
  • 89
    • 14044263535 scopus 로고    scopus 로고
    • A Novel Method for Visualizing Nuclear Hormone Receptor Networks Relevant to Drug Metabolism
    • Ekins S. A Novel Method for Visualizing Nuclear Hormone Receptor Networks Relevant to Drug Metabolism Drug Metab. Dispos. 33 2005 474 481
    • (2005) Drug Metab. Dispos. , vol.33 , pp. 474-481
    • Ekins, S.1
  • 90
    • 21344473666 scopus 로고    scopus 로고
    • A novel method for generation of signature networks as biomarkers from complex high throughput data
    • Nikolsky Y. A novel method for generation of signature networks as biomarkers from complex high throughput data Toxicol. Lett. 158 2005 20 29
    • (2005) Toxicol. Lett. , vol.158 , pp. 20-29
    • Nikolsky, Y.1
  • 91
    • 12344302310 scopus 로고    scopus 로고
    • DBC2 significantly influences cell-cycle, apoptosis, cytoskeleton and membrane-trafficking pathways
    • Siripurapu V. DBC2 significantly influences cell-cycle, apoptosis, cytoskeleton and membrane-trafficking pathways J. Mol. Biol. 346 2005 83 89
    • (2005) J. Mol. Biol. , vol.346 , pp. 83-89
    • Siripurapu, V.1
  • 92
    • 15944425080 scopus 로고    scopus 로고
    • Techniques: Application of Systems Biology to Absorption, Distribution, Metabolism, Excretion and Toxicity
    • Ekins S. Techniques: Application of Systems Biology to Absorption, Distribution, Metabolism, Excretion and Toxicity Trends Pharmacol. Sci. 26 2005 202 209
    • (2005) Trends Pharmacol. Sci. , vol.26 , pp. 202-209
    • Ekins, S.1
  • 93
    • 84889824999 scopus 로고    scopus 로고
    • Systems biology: Applications in drug discovery
    • Gad S. Wiley
    • Ekins S. Systems biology: applications in drug discovery Gad S. Drug Discovery Handbook 2003 Wiley 123 183
    • (2003) Drug Discovery Handbook , pp. 123-183
    • Ekins, S.1
  • 94
    • 0036179179 scopus 로고    scopus 로고
    • Quantitative structure/property relationship analysis on aqueous solubility using genetic algorithm-combined partial least squares method
    • Wanchana S. Quantitative structure/property relationship analysis on aqueous solubility using genetic algorithm-combined partial least squares method Pharmazie 57 2002 127 129
    • (2002) Pharmazie , vol.57 , pp. 127-129
    • Wanchana, S.1
  • 95
    • 0036936832 scopus 로고    scopus 로고
    • So many targets, so many compounds, but so few resources
    • Young S.S. So many targets, so many compounds, but so few resources Curr. Drug Disc December 2002 17 22
    • (2002) Curr. Drug Disc , pp. 17-22
    • Young, S.S.1
  • 96
    • 0142057987 scopus 로고    scopus 로고
    • Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point
    • Dearden J.C. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point Environ. Toxicol. Chem. 22 2003 1696 1709
    • (2003) Environ. Toxicol. Chem. , vol.22 , pp. 1696-1709
    • Dearden, J.C.1
  • 97
    • 0026356342 scopus 로고    scopus 로고
    • The QSAR prediction of melting point, a property of environmental relevance
    • Dearden J.C. The QSAR prediction of melting point, a property of environmental relevance Sci. Total Environ 1999 109 110 59-68
    • (1999) Sci. Total Environ , pp. 109-110
    • Dearden, J.C.1
  • 98
    • 0032918303 scopus 로고    scopus 로고
    • The application of an artificial neural network and pharmacokinetic simulations in the design of controlled-release dosage forms
    • Chen Y. the application of an artificial neural network and pharmacokinetic simulations in the design of controlled-release dosage forms J. Control. Release 59 1999 33 41
    • (1999) J. Control. Release , vol.59 , pp. 33-41
    • Chen, Y.1
  • 99
    • 0036522801 scopus 로고    scopus 로고
    • Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
    • Mattioni B.E., Jurs P.C. Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks J. Chem. Inf. Comput. Sci. 42 2002 232 240
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 232-240
    • Mattioni, B.E.1    Jurs, P.C.2
  • 100
    • 0032439097 scopus 로고    scopus 로고
    • Advantages of artificial neural networks (ANNs) as alternative modelling technique for data sets showing non-linear relationships using data from a galenical study on a solid dosage form
    • Bourquin J. Advantages of artificial neural networks (ANNs) as alternative modelling technique for data sets showing non-linear relationships using data from a galenical study on a solid dosage form Eur. J. Pharm. Sci. 7 1998 5 16
    • (1998) Eur. J. Pharm. Sci. , vol.7 , pp. 5-16
    • Bourquin, J.1
  • 101
    • 0033954592 scopus 로고    scopus 로고
    • Preformulation studies and characterization of the physicochemical properties of amorphous polymers using artificial neural networks
    • Ebube N.K. Preformulation studies and characterization of the physicochemical properties of amorphous polymers using artificial neural networks Int. J. Pharmaceut. 196 2000 27 35
    • (2000) Int. J. Pharmaceut. , vol.196 , pp. 27-35
    • Ebube, N.K.1
  • 102
    • 0032990865 scopus 로고    scopus 로고
    • Stability prediction of amorphous benzodiazepines by calculation of the mean relaxation time constant using the Williams-Watts decay function
    • Van den Mooter G. Stability prediction of amorphous benzodiazepines by calculation of the mean relaxation time constant using the Williams-Watts decay function Eur. J. Pharm. Biopharm. 48 1999 43 48
    • (1999) Eur. J. Pharm. Biopharm. , vol.48 , pp. 43-48
    • Van Den Mooter, G.1
  • 103
    • 0037245307 scopus 로고    scopus 로고
    • Novel approaches to issues of developability
    • Almarsson O., Gardner C.R. Novel approaches to issues of developability Curr. Drug Discov Jan 2003 21 26
    • (2003) Curr. Drug Discov , pp. 21-26
    • Almarsson, O.1    Gardner, C.R.2
  • 104
    • 0037418267 scopus 로고    scopus 로고
    • Elucidation of crystal form diversity of the HIV protease inhibitor ritonavir by high-throughput crystallization
    • Morissette S.L. Elucidation of crystal form diversity of the HIV protease inhibitor ritonavir by high-throughput crystallization Proc. Natl. Acad. Sci. U. S. A. 100 2003 2180 2184
    • (2003) Proc. Natl. Acad. Sci. U. S. A. , vol.100 , pp. 2180-2184
    • Morissette, S.L.1
  • 105
    • 0035659242 scopus 로고    scopus 로고
    • Predicting the plasticization efficiency from the three-dimensional molecular structure of a polymer plasticizer
    • Tarvainen M. Predicting the plasticization efficiency from the three-dimensional molecular structure of a polymer plasticizer Pharm. Res. 18 2001 1760 1766
    • (2001) Pharm. Res. , vol.18 , pp. 1760-1766
    • Tarvainen, M.1
  • 106
    • 0028211059 scopus 로고
    • Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Oral bioavailability
    • Hirono S. Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: oral bioavailability Biol. Pharm. Bull. 17 1994 306 309
    • (1994) Biol. Pharm. Bull. , vol.17 , pp. 306-309
    • Hirono, S.1
  • 107
    • 0028233191 scopus 로고
    • Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least squares: Volume of distribution
    • Hirono S. Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least squares: volume of distribution Biol. Pharm. Bull. 17 1994 686 690
    • (1994) Biol. Pharm. Bull. , vol.17 , pp. 686-690
    • Hirono, S.1
  • 108
    • 0029073718 scopus 로고
    • Quantitative structure-pharmacokinetic relationships (QSPR) of beta blockers derived using neural networks
    • Gobburu J.V.S., Shelver W.H. Quantitative structure-pharmacokinetic relationships (QSPR) of beta blockers derived using neural networks J. Pharm. Sci. 84 1995 862 865
    • (1995) J. Pharm. Sci. , vol.84 , pp. 862-865
    • Gobburu, J.V.S.1    Shelver, W.H.2
  • 109
    • 0032858498 scopus 로고    scopus 로고
    • Comparison of the Bayesian approach and a limited sampling model for the estimation of AUC and Cmax: A computer simulation analysis
    • Mahmoud I., Miller R. Comparison of the Bayesian approach and a limited sampling model for the estimation of AUC and Cmax: a computer simulation analysis Int. J. Clin. Pharmacol. Therapeut. 37 1999 439 445
    • (1999) Int. J. Clin. Pharmacol. Therapeut. , vol.37 , pp. 439-445
    • Mahmoud, I.1    Miller, R.2
  • 110
    • 4444343665 scopus 로고    scopus 로고
    • Assessing the impact of predictive biosimulation on drug discovery and development
    • Michelson S. Assessing the impact of predictive biosimulation on drug discovery and development J. Bioinform. Comput. Biol. 1 2003 169 177
    • (2003) J. Bioinform. Comput. Biol. , vol.1 , pp. 169-177
    • Michelson, S.1
  • 111
    • 1242298712 scopus 로고    scopus 로고
    • Modeling approaches to type 2 diabetes
    • Kansal A.R. Modeling approaches to type 2 diabetes Diabetes Technol. Ther. 6 2004 39 47
    • (2004) Diabetes Technol. Ther. , vol.6 , pp. 39-47
    • Kansal, A.R.1
  • 112
    • 0037107986 scopus 로고    scopus 로고
    • Small- and large-scale biosimulation applied to drug discovery and development
    • Musante C.J. Small- and large-scale biosimulation applied to drug discovery and development Drug Discov. Today. 7 Suppl. 20 2002 S192 S196
    • (2002) Drug Discov. Today. , vol.7 , Issue.20 SUPPL.
    • Musante, C.J.1
  • 113
    • 0242300707 scopus 로고    scopus 로고
    • Validation of the archimedes diabetes model
    • Eddy D.M., Schlessinger L. Validation of the archimedes diabetes model Diabetes Care 26 2003 3102 3110
    • (2003) Diabetes Care , vol.26 , pp. 3102-3110
    • Eddy, D.M.1    Schlessinger, L.2
  • 114
    • 0242300709 scopus 로고    scopus 로고
    • Archimedes: A trial-validated model of diabetes
    • Eddy D.M., Schlessinger L. Archimedes: a trial-validated model of diabetes Diabetes Care 26 2003 3093 3101
    • (2003) Diabetes Care , vol.26 , pp. 3093-3101
    • Eddy, D.M.1    Schlessinger, L.2
  • 115
    • 14044266006 scopus 로고    scopus 로고
    • Failure rates in drug discovery and development: Will we ever get any better?
    • Bain W. Failure rates in drug discovery and development: will we ever get any better? Drug Discov World 2003 9 18
    • (2003) Drug Discov World , pp. 9-18
    • Bain, W.1
  • 116
    • 0030111114 scopus 로고    scopus 로고
    • A computer program for sample size and power calculations in the design of multi-arm and factorial clinical trials with survival time endpoints
    • Natarajan R. A computer program for sample size and power calculations in the design of multi-arm and factorial clinical trials with survival time endpoints Comput. Meth. Prog. Biomed. 49 1996 137 147
    • (1996) Comput. Meth. Prog. Biomed. , vol.49 , pp. 137-147
    • Natarajan, R.1
  • 117
    • 0026520056 scopus 로고
    • Postmarketing studies: Methods for implemetation and potential use of data
    • Toscani M.R., Resnick G. Postmarketing studies: methods for implemetation and potential use of data Drug Inf. J. 26 1992 261 265
    • (1992) Drug Inf. J. , vol.26 , pp. 261-265
    • Toscani, M.R.1    Resnick, G.2
  • 118
    • 0035186577 scopus 로고    scopus 로고
    • Decision-theoretic designs for pre-Phase II screening trials in oncology
    • Stallard N., Thall P.F. Decision-theoretic designs for pre-Phase II screening trials in oncology Biometrics 57 2001 1089 1095
    • (2001) Biometrics , vol.57 , pp. 1089-1095
    • Stallard, N.1    Thall, P.F.2
  • 119
    • 0034851464 scopus 로고    scopus 로고
    • Clinical-Pharmacological strategies to assess drug interaction potential during drug development
    • Kuhlmann J., Muck W. Clinical-Pharmacological strategies to assess drug interaction potential during drug development Drug Saf. 24 2001 715 725
    • (2001) Drug Saf. , vol.24 , pp. 715-725
    • Kuhlmann, J.1    Muck, W.2
  • 120
    • 0036800502 scopus 로고    scopus 로고
    • Patenting the pharmacophore
    • Pieraccioli D. Patenting the pharmacophore Curr. Drug Discov Oct 2002 40 43
    • (2002) Curr. Drug Discov , pp. 40-43
    • Pieraccioli, D.1


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