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Volumn 11, Issue 3, 2007, Pages 244-251

The interdependence between screening methods and screening libraries

Author keywords

[No Author keywords available]

Indexed keywords

ANESTHETIC AGENT; ANTIASTHMATIC AGENT; ANTIINFECTIVE AGENT; ANTINEOPLASTIC AGENT; CHEMICAL COMPOUND; CID 31300; CID 36294; CID 3911; CID 5280681; CID 5384251; CID 94741; UNCLASSIFIED DRUG;

EID: 34250752914     PISSN: 13675931     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cbpa.2007.05.003     Document Type: Review
Times cited : (51)

References (51)
  • 1
    • 0037394124 scopus 로고    scopus 로고
    • Designing screens: how to make your hits a hit
    • Walters W.P., and Namchuk M. Designing screens: how to make your hits a hit. Nat Rev Drug Discov 2 (2003) 259-266
    • (2003) Nat Rev Drug Discov , vol.2 , pp. 259-266
    • Walters, W.P.1    Namchuk, M.2
  • 2
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtual and high-throughput screening
    • Bajorath J. Integration of virtual 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
  • 3
    • 0347719203 scopus 로고    scopus 로고
    • Analysis of selection methodologies for combinatorial library design
    • Pascual R., Borrell J.I., and Teixido J. Analysis of selection methodologies for combinatorial library design. Mol Divers 6 (2003) 121-133
    • (2003) Mol Divers , vol.6 , pp. 121-133
    • Pascual, R.1    Borrell, J.I.2    Teixido, J.3
  • 4
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski C.A. Drug-like properties and the causes of poor solubility and poor permeability. J Pharmacol Toxicol Methods 44 (2000) 235-249
    • (2000) J Pharmacol Toxicol Methods , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 5
    • 33645887230 scopus 로고    scopus 로고
    • Critical review of the role of HTS in drug discovery
    • Macarron R. Critical review of the role of HTS in drug discovery. Drug Discov Today 11 (2006) 277-279
    • (2006) Drug Discov Today , vol.11 , pp. 277-279
    • Macarron, R.1
  • 6
    • 33746156959 scopus 로고    scopus 로고
    • Global mapping of pharmacological space
    • This study offers an interesting insight into the concepts of polypharmacology and 'druggability', the degree to which a biological target can be manipulated by an orally bioavailable molecule. Information mined from a single database linking chemical structure, structure-activity relationships and biological target reveals that approved oral small-molecule drugs primarily target a small number of human proteins. Further, the druggability of novel biological targets is reasonably predicted by identifying how compounds known to bind to the target distribute in a chemical space defined by Lipinski parameters.
    • Paolini G.V., Shapland R.H., van Hoorn W.P., Mason J.S., and Hopkins A.L. Global mapping of pharmacological space. Nat Biotechnol 24 (2006) 805-815. This study offers an interesting insight into the concepts of polypharmacology and 'druggability', the degree to which a biological target can be manipulated by an orally bioavailable molecule. Information mined from a single database linking chemical structure, structure-activity relationships and biological target reveals that approved oral small-molecule drugs primarily target a small number of human proteins. Further, the druggability of novel biological targets is reasonably predicted by identifying how compounds known to bind to the target distribute in a chemical space defined by Lipinski parameters.
    • (2006) Nat Biotechnol , vol.24 , pp. 805-815
    • Paolini, G.V.1    Shapland, R.H.2    van Hoorn, W.P.3    Mason, J.S.4    Hopkins, A.L.5
  • 7
    • 32844466512 scopus 로고    scopus 로고
    • State-dependent compound inhibition of Nav1.2 sodium channels using the FLIPR Vm dye: on-target and off-target effects of diverse pharmacological agents
    • Benjamin E.R., Pruthi F., Olanrewaju S., Ilyin V.I., Crumley G., Kutlina E., Valenzano K.J., and Woodward R.M. State-dependent compound inhibition of Nav1.2 sodium channels using the FLIPR Vm dye: on-target and off-target effects of diverse pharmacological agents. J Biomol Screen 11 (2006) 29-39
    • (2006) J Biomol Screen , vol.11 , pp. 29-39
    • Benjamin, E.R.1    Pruthi, F.2    Olanrewaju, S.3    Ilyin, V.I.4    Crumley, G.5    Kutlina, E.6    Valenzano, K.J.7    Woodward, R.M.8
  • 10
    • 0034073605 scopus 로고    scopus 로고
    • Property distribution of drug-related chemical databases
    • Oprea T.I. Property distribution of drug-related chemical databases. J Comput Aided Mol Des 14 (2000) 251-264
    • (2000) J Comput Aided Mol Des , vol.14 , pp. 251-264
    • Oprea, T.I.1
  • 11
    • 0030756360 scopus 로고    scopus 로고
    • Reactive compounds and in vitro false positives in HTS
    • Rishton G.M. Reactive compounds and in vitro false positives in HTS. Drug Discov Today 2 (1997) 382-384
    • (1997) Drug Discov Today , vol.2 , pp. 382-384
    • Rishton, G.M.1
  • 12
    • 22544488422 scopus 로고    scopus 로고
    • Fragonomics: fragment-based drug discovery
    • Zartler E.R., and Shapiro M.J. Fragonomics: fragment-based drug discovery. Curr Opin Chem Biol 9 (2005) 366-370
    • (2005) Curr Opin Chem Biol , vol.9 , pp. 366-370
    • Zartler, E.R.1    Shapiro, M.J.2
  • 13
    • 0035324944 scopus 로고    scopus 로고
    • Molecular complexity and its impact on the probability of finding leads for drug discovery
    • Hann M.M., Leach A.R., and Harper G. Molecular complexity and its impact on the probability of finding leads for drug discovery. J Chem Inf Comput Sci 41 (2001) 856-864
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 856-864
    • Hann, M.M.1    Leach, A.R.2    Harper, G.3
  • 14
    • 33845364148 scopus 로고    scopus 로고
    • Fragment-based drug design: how big is too big?
    • This study presents the first comprehensive experimental (as opposed to theoretical) study of the relationship between size of molecule and binding affinity in structurally related series. The most interesting finding is that there is a very strong correlation between molecular weight and binding affinity, as predicted by Hann theory and subsequent refinements. This has strong implications, not only for fragment elaboration (providing a method to measure the efficacy of fragment optimization) but for utilization and optimization of intermediate size (lead-like) and larger (drug-like) molecules.
    • Hajduk P.J. Fragment-based drug design: how big is too big?. J Med Chem 49 (2006) 6972-6976. This study presents the first comprehensive experimental (as opposed to theoretical) study of the relationship between size of molecule and binding affinity in structurally related series. The most interesting finding is that there is a very strong correlation between molecular weight and binding affinity, as predicted by Hann theory and subsequent refinements. This has strong implications, not only for fragment elaboration (providing a method to measure the efficacy of fragment optimization) but for utilization and optimization of intermediate size (lead-like) and larger (drug-like) molecules.
    • (2006) J Med Chem , vol.49 , pp. 6972-6976
    • Hajduk, P.J.1
  • 17
    • 33645852593 scopus 로고    scopus 로고
    • Fragment-based drug discovery of carbonic anhydrase II inhibitors by dynamic combinatorial chemistry utilizing alkene cross metathesis
    • Poulsen S.A., and Bornaghi L.F. Fragment-based drug discovery of carbonic anhydrase II inhibitors by dynamic combinatorial chemistry utilizing alkene cross metathesis. Bioorg Med Chem 14 (2006) 3275-3284
    • (2006) Bioorg Med Chem , vol.14 , pp. 3275-3284
    • Poulsen, S.A.1    Bornaghi, L.F.2
  • 19
    • 33748299545 scopus 로고    scopus 로고
    • Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach
    • Warner S.L., Bashyam S., Vankayalapati H., Bearss D.J., Han H., Von Hoff D.D., and Hurley L.H. Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach. Mol Cancer Ther 5 (2006) 1764-1773
    • (2006) Mol Cancer Ther , vol.5 , pp. 1764-1773
    • Warner, S.L.1    Bashyam, S.2    Vankayalapati, H.3    Bearss, D.J.4    Han, H.5    Von Hoff, D.D.6    Hurley, L.H.7
  • 20
    • 0042844744 scopus 로고    scopus 로고
    • Natural products as sources of new drugs over the period 1981-2002
    • Newman D.J., Cragg G.M., and Snader K.M. Natural products as sources of new drugs over the period 1981-2002. J Nat Prod 66 (2003) 1022-1037
    • (2003) J Nat Prod , vol.66 , pp. 1022-1037
    • Newman, D.J.1    Cragg, G.M.2    Snader, K.M.3
  • 21
    • 15744382282 scopus 로고    scopus 로고
    • Screening for cell migration inhibitors via automated microscopy reveals a Rho-kinase inhibitor
    • Yarrow J.C., Totsukawa G., Charras G.T., and Mitchison T.J. Screening for cell migration inhibitors via automated microscopy reveals a Rho-kinase inhibitor. Chem Biol 12 (2005) 385-395
    • (2005) Chem Biol , vol.12 , pp. 385-395
    • Yarrow, J.C.1    Totsukawa, G.2    Charras, G.T.3    Mitchison, T.J.4
  • 23
    • 1442335997 scopus 로고    scopus 로고
    • Gene expression-based high-throughput screening(GE-HTS) and application to leukemia differentiation
    • Stegmaier K., Ross K.N., Colavito S.A., O'Malley S., Stockwell B.R., and Golub T.R. Gene expression-based high-throughput screening(GE-HTS) and application to leukemia differentiation. Nat Genet 36 (2004) 257-263
    • (2004) Nat Genet , vol.36 , pp. 257-263
    • Stegmaier, K.1    Ross, K.N.2    Colavito, S.A.3    O'Malley, S.4    Stockwell, B.R.5    Golub, T.R.6
  • 24
    • 33947387851 scopus 로고    scopus 로고
    • Requirements, features, and performance of high content screening platforms
    • Gough A.H., and Johnston P.A. Requirements, features, and performance of high content screening platforms. Methods Mol Biol 356 (2007) 41-61
    • (2007) Methods Mol Biol , vol.356 , pp. 41-61
    • Gough, A.H.1    Johnston, P.A.2
  • 25
    • 34250699047 scopus 로고    scopus 로고
    • Overview of informatics for high content screening
    • Dunlay R.T., Czekalski W.J., and Collins M.A. Overview of informatics for high content screening. Methods Mol Biol 356 (2007) 269-280
    • (2007) Methods Mol Biol , vol.356 , pp. 269-280
    • Dunlay, R.T.1    Czekalski, W.J.2    Collins, M.A.3
  • 26
    • 0042202919 scopus 로고    scopus 로고
    • Chemography: the art of navigating in chemical space
    • Oprea T.I., and Gottfries J. Chemography: the art of navigating in chemical space. J Comb Chem 3 (2001) 157-166
    • (2001) J Comb Chem , vol.3 , pp. 157-166
    • Oprea, T.I.1    Gottfries, J.2
  • 27
    • 23844513422 scopus 로고    scopus 로고
    • Expanding the ChemGPS chemical space with natural products
    • The authors use the concept of chemical space to correlate structural trends among natural products with demonstrated cyclo-oxygenase (COX) 1 and COX-2 activity. The identification of several outliers suggests that some natural products might sample unique regions of property space.
    • Larsson J., Gottfries J., Bohlin L., and Backlund A. Expanding the ChemGPS chemical space with natural products. J Nat Prod 68 (2005) 985-991. The authors use the concept of chemical space to correlate structural trends among natural products with demonstrated cyclo-oxygenase (COX) 1 and COX-2 activity. The identification of several outliers suggests that some natural products might sample unique regions of property space.
    • (2005) J Nat Prod , vol.68 , pp. 985-991
    • Larsson, J.1    Gottfries, J.2    Bohlin, L.3    Backlund, A.4
  • 28
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski C.A., Lombardo F., Dominy B.W., and Feeney P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46 (2001) 3-26
    • (2001) Adv Drug Deliv Rev , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 29
    • 26944499418 scopus 로고    scopus 로고
    • Rapid evaluation of synthetic and molecular complexity for in silico chemistry
    • Allu T.K., and Oprea T.I. Rapid evaluation of synthetic and molecular complexity for in silico chemistry. J Chem Inf Model 45 (2005) 1237-1243
    • (2005) J Chem Inf Model , vol.45 , pp. 1237-1243
    • Allu, T.K.1    Oprea, T.I.2
  • 30
    • 15744363581 scopus 로고    scopus 로고
    • Metric validation and the receptor-relevant subspace concept
    • Pearlman R.S., and Smith K.M. Metric validation and the receptor-relevant subspace concept. J Chem Inf Comput Sci 39 (1999) 28-35
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 28-35
    • Pearlman, R.S.1    Smith, K.M.2
  • 31
    • 0000805679 scopus 로고
    • The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling
    • Lipkowitz K.B., and Boyd D.B. (Eds), VCH Publishers [Lipkowitz KB, Boyd DB (Series Editors): Reviews in Computational Chemistry, vol 2.]
    • Hall L.H., and Kier L.B. The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry (1991), VCH Publishers 367-422 [Lipkowitz KB, Boyd DB (Series Editors): Reviews in Computational Chemistry, vol 2.]
    • (1991) Reviews in Computational Chemistry , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 32
    • 0141521869 scopus 로고    scopus 로고
    • Biological mechanism profiling using an annotated compound library
    • Root D.E., Flaherty S.P., Kelley B.P., and Stockwell B.R. Biological mechanism profiling using an annotated compound library. Chem Biol 10 (2003) 881-892
    • (2003) Chem Biol , vol.10 , pp. 881-892
    • Root, D.E.1    Flaherty, S.P.2    Kelley, B.P.3    Stockwell, B.R.4
  • 34
    • 20444374044 scopus 로고    scopus 로고
    • High-throughput screening with HyperCyt flow cytometry to detect small molecule formylpeptide receptor ligands
    • Young S.M., Bologa C., Prossnitz E.R., Oprea T.I., Sklar L.A., and Edwards B.S. High-throughput screening with HyperCyt flow cytometry to detect small molecule formylpeptide receptor ligands. J Biomol Screen 10 (2005) 374-382
    • (2005) J Biomol Screen , vol.10 , pp. 374-382
    • Young, S.M.1    Bologa, C.2    Prossnitz, E.R.3    Oprea, T.I.4    Sklar, L.A.5    Edwards, B.S.6
  • 37
    • 33646168916 scopus 로고    scopus 로고
    • Chlorolissoclimides: new inhibitors of eukaryotic protein synthesis
    • Robert F., Gao H.Q., Donia M., Merrick W.C., Hamann M.T., and Pelletier J. Chlorolissoclimides: new inhibitors of eukaryotic protein synthesis. RNA 12 (2006) 717-725
    • (2006) RNA , vol.12 , pp. 717-725
    • Robert, F.1    Gao, H.Q.2    Donia, M.3    Merrick, W.C.4    Hamann, M.T.5    Pelletier, J.6
  • 38
    • 1342289576 scopus 로고    scopus 로고
    • A cell-based high-throughput screening system for detecting ecdysteroid agonists and antagonists in plant extracts and libraries of synthetic compounds
    • Swevers L., Kravariti L., Ciolfi S., Xenou-Kokoletsi M., Ragoussis N., Smagghe G., Nakagawa Y., Mazomenos B., and Iatrou K. A cell-based high-throughput screening system for detecting ecdysteroid agonists and antagonists in plant extracts and libraries of synthetic compounds. FASEB J 18 (2004) 134-136
    • (2004) FASEB J , vol.18 , pp. 134-136
    • Swevers, L.1    Kravariti, L.2    Ciolfi, S.3    Xenou-Kokoletsi, M.4    Ragoussis, N.5    Smagghe, G.6    Nakagawa, Y.7    Mazomenos, B.8    Iatrou, K.9
  • 39
    • 0141726877 scopus 로고    scopus 로고
    • A 'rule of three' for fragment-based lead discovery?
    • Congreve M., Carr R., Murray C., and Jhoti H. A 'rule of three' for fragment-based lead discovery?. Drug Discov Today 8 (2003) 876-877
    • (2003) Drug Discov Today , vol.8 , pp. 876-877
    • Congreve, M.1    Carr, R.2    Murray, C.3    Jhoti, H.4
  • 41
    • 4444262413 scopus 로고    scopus 로고
    • A minimalist approach to fragment-based ligand design using common rings and linkers: application to kinase inhibitors
    • Aronov A.M., and Bemis G.W. A minimalist approach to fragment-based ligand design using common rings and linkers: application to kinase inhibitors. Proteins 57 (2004) 36-50
    • (2004) Proteins , vol.57 , pp. 36-50
    • Aronov, A.M.1    Bemis, G.W.2
  • 43
    • 33846933089 scopus 로고    scopus 로고
    • High-throughput screening affords novel and selective trypanothione reductase inhibitors with anti-trypanosomal activity
    • Martyn D.C., Jones D.C., Fairlamb A.H., and Clardy J. High-throughput screening affords novel and selective trypanothione reductase inhibitors with anti-trypanosomal activity. Bioorg Med Chem Lett 17 (2007) 1280-1283
    • (2007) Bioorg Med Chem Lett , vol.17 , pp. 1280-1283
    • Martyn, D.C.1    Jones, D.C.2    Fairlamb, A.H.3    Clardy, J.4
  • 46
    • 27744456130 scopus 로고    scopus 로고
    • Synthesis of a library of complex macrodiolides employing cyclodimerization of hydroxy esters
    • Beeler A.B., Acquilano D.E., Su Q., Yan F., Roth B.L., Panek J.S., and Porco Jr. J.A. Synthesis of a library of complex macrodiolides employing cyclodimerization of hydroxy esters. J Comb Chem 7 (2005) 673-681
    • (2005) J Comb Chem , vol.7 , pp. 673-681
    • Beeler, A.B.1    Acquilano, D.E.2    Su, Q.3    Yan, F.4    Roth, B.L.5    Panek, J.S.6    Porco Jr., J.A.7
  • 47
    • 23044481109 scopus 로고    scopus 로고
    • Stereocontrolled synthesis of a complex library via elaboration of angular epoxyquinol scaffolds
    • Lei X., Zaarur N., Sherman M.Y., and Porco Jr. J.A. Stereocontrolled synthesis of a complex library via elaboration of angular epoxyquinol scaffolds. J Org Chem 70 (2005) 6474-6483
    • (2005) J Org Chem , vol.70 , pp. 6474-6483
    • Lei, X.1    Zaarur, N.2    Sherman, M.Y.3    Porco Jr., J.A.4
  • 48
    • 7444242717 scopus 로고    scopus 로고
    • A synthesis strategy yielding skeletally diverse small molecules combinatorially
    • Burke M.D., Berger E.M., and Schreiber S.L. A synthesis strategy yielding skeletally diverse small molecules combinatorially. J Am Chem Soc 126 (2004) 14095-14104
    • (2004) J Am Chem Soc , vol.126 , pp. 14095-14104
    • Burke, M.D.1    Berger, E.M.2    Schreiber, S.L.3
  • 49
    • 33646456511 scopus 로고    scopus 로고
    • Synthesis of a 10,000-membered library of molecules resembling carpanone and discovery of vesicular traffic inhibitors
    • Goess B.C., Hannoush R.N., Chan L.K., Kirchhausen T., and Shair M.D. Synthesis of a 10,000-membered library of molecules resembling carpanone and discovery of vesicular traffic inhibitors. J Am Chem Soc 128 (2006) 5391-5403
    • (2006) J Am Chem Soc , vol.128 , pp. 5391-5403
    • Goess, B.C.1    Hannoush, R.N.2    Chan, L.K.3    Kirchhausen, T.4    Shair, M.D.5
  • 50
    • 0034809353 scopus 로고    scopus 로고
    • Use of biomimetic diversity-oriented synthesis to discover galanthamine-like molecules with biological properties beyond those of the natural product
    • Pelish H.E., Westwood N.J., Feng Y., Kirchhausen T., and Shair M.D. Use of biomimetic diversity-oriented synthesis to discover galanthamine-like molecules with biological properties beyond those of the natural product. J Am Chem Soc 123 (2001) 6740-6741
    • (2001) J Am Chem Soc , vol.123 , pp. 6740-6741
    • Pelish, H.E.1    Westwood, N.J.2    Feng, Y.3    Kirchhausen, T.4    Shair, M.D.5
  • 51
    • 33644839988 scopus 로고    scopus 로고
    • Diversity-oriented synthesis: exploring the intersections between chemistry and biology
    • Tan D.S. Diversity-oriented synthesis: exploring the intersections between chemistry and biology. Nat Chem Biol 1 (2005) 74-84
    • (2005) Nat Chem Biol , vol.1 , pp. 74-84
    • Tan, D.S.1


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