메뉴 건너뛰기




Volumn 9, Issue 3, 2006, Pages 326-331

Rapid computational identification of the targets of protein kinase inhibitors

Author keywords

Computational; Inhibitor; Kinase; Screening; Selectivity

Indexed keywords

4 (4 FLUOROPHENYL) 2 (4 METHYLSULFINYLPHENYL) 5 (4 PYRIDYL)IMIDAZOLE; 4 HYDROXYTAMOXIFEN; ALPHA TOCOPHEROL; ERLOTINIB; FASUDIL; GEFITINIB; HYMENIALDISINE; IMATINIB; N [2 (4 BROMOCINNAMYLAMINO)ETHYL] 5 ISOQUINOLINESULFONAMIDE; PROTEIN KINASE INHIBITOR; PURVALANOL; SORAFENIB; UNCLASSIFIED DRUG;

EID: 33646835598     PISSN: 13676733     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review
Times cited : (5)

References (45)
  • 1
    • 27144529359 scopus 로고    scopus 로고
    • Second-generation kinase inhibitors
    • Klebl BM, Muller G: Second-generation kinase inhibitors. Expert Opin Ther Targets (2005) 9(5):975-993. Contains a table of > 50 kinase inhibitors currently in various stages of clinical trials.
    • (2005) Expert Opin Ther Targets , vol.9 , Issue.5 , pp. 975-993
    • Klebl, B.M.1    Muller, G.2
  • 2
    • 18744394349 scopus 로고    scopus 로고
    • Strategies for the design of potent and selective kinase inhibitors
    • McInnes C, Fischer PM: Strategies for the design of potent and selective kinase inhibitors. Curr Pharm Design (2005) 11(14):1845-1863.
    • (2005) Curr Pharm Design , vol.11 , Issue.14 , pp. 1845-1863
    • McInnes, C.1    Fischer, P.M.2
  • 3
    • 0036720460 scopus 로고    scopus 로고
    • Progress toward virtual screening for drug side effects
    • Rockey WM, Elcock AH: Progress toward virtual screening for drug side effects. Proteins (2002) 48(4):664-671. Describes an early attempt at computational selectivity prediction for kinase inhibitors.
    • (2002) Proteins , vol.48 , Issue.4 , pp. 664-671
    • Rockey, W.M.1    Elcock, A.H.2
  • 4
    • 4644271084 scopus 로고    scopus 로고
    • Magic shotguns vs magic bullets: Selectively non-selective drugs for mood disorders and schizophrenia
    • Roth BL, Sheffler DJ, Kroeze WK: Magic shotguns vs magic bullets: Selectively non-selective drugs for mood disorders and schizophrenia. Nat Rev Drug Discov(2004) 3(4):353-359
    • (2004) Nat Rev Drug Discov , vol.3 , Issue.4 , pp. 353-359
    • Roth, B.L.1    Sheffler, D.J.2    Kroeze, W.K.3
  • 5
    • 4944249117 scopus 로고    scopus 로고
    • BAY 43-9006 exhibits broad spectrum oral antitumor activity and targets the RAF/MEK/ERK pathway and receptor tyrosine kinases involved in tumor progression and angiogenesis
    • Wilhelm SM, Carter C, Tang L, Wilkie D, McNabola A, Rong H, Chen C, Zhang X, Vincent P, McHugh M, Cao Y et al: BAY 43-9006 exhibits broad spectrum oral antitumor activity and targets the RAF/MEK/ERK pathway and receptor tyrosine kinases involved in tumor progression and angiogenesis. Cancer Res (2004) 64(19):7099-7109.
    • (2004) Cancer Res , vol.64 , Issue.19 , pp. 7099-7109
    • Wilhelm, S.M.1    Carter, C.2    Tang, L.3    Wilkie, D.4    McNabola, A.5    Rong, H.6    Chen, C.7    Zhang, X.8    Vincent, P.9    McHugh, M.10    Cao, Y.11
  • 9
    • 1542358841 scopus 로고    scopus 로고
    • Kinomics-structural biology and chemogenomics of kinase inhibitors and targets
    • Vieth M, Higgs RE, Robertson DH, Shapiro M, Gragg EA, Hemmerle H: Kinomics-structural biology and chemogenomics of kinase inhibitors and targets. Biochim Biophys Acta (2004) 1697(1-2):243-257. Contains a listing of all of the protein kinase structures available in the Protein Data Bank to 2004, which are classified by gene name.
    • (2004) Biochim Biophys Acta , vol.1697 , Issue.1-2 , pp. 243-257
    • Vieth, M.1    Higgs, R.E.2    Robertson, D.H.3    Shapiro, M.4    Gragg, E.A.5    Hemmerle, H.6
  • 11
    • 20444498116 scopus 로고    scopus 로고
    • Klnomics: Characterizing the therapeutically validated kinase space
    • Vieth M, Sutherland JJ, Robertson DH, Campbell RM: Klnomics: Characterizing the therapeutically validated kinase space. Drug Disc Today (2005) 10(12):839-846. A useful discussion of the determinants of kinase selectivity.
    • (2005) Drug Disc Today , vol.10 , Issue.12 , pp. 839-846
    • Vieth, M.1    Sutherland, J.J.2    Robertson, D.H.3    Campbell, R.M.4
  • 12
    • 0346962971 scopus 로고    scopus 로고
    • Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
    • Deng Z, Chuaqui C, Singh J: Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions. J Med Chem (2004) 47(2):337-344.
    • (2004) J Med Chem , vol.47 , Issue.2 , pp. 337-344
    • Deng, Z.1    Chuaqui, C.2    Singh, J.3
  • 13
    • 12144249613 scopus 로고    scopus 로고
    • Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening
    • Chuaqui C, Deng Z, Singh J: Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening. J Med Chem (2005) 48(1):121-133. Describes an interesting approach to characterizing the kinase ATP-binding site.
    • (2005) J Med Chem , vol.48 , Issue.1 , pp. 121-133
    • Chuaqui, C.1    Deng, Z.2    Singh, J.3
  • 15
    • 0035990910 scopus 로고    scopus 로고
    • Designing specific protein kinase inhibitors: Insights from computer simulations and comparative sequence/structure analysis
    • Gould C, Wong CF: Designing specific protein kinase inhibitors: Insights from computer simulations and comparative sequence/structure analysis. Pharmacol Ther(2002) 93(2-3):169-178. Describes a study identifying key residues responsible for kinase inhibitor selectivity through virtual mutations and energy calculations.
    • (2002) Pharmacol Ther , vol.93 , Issue.2-3 , pp. 169-178
    • Gould, C.1    Wong, C.F.2
  • 16
    • 24944552075 scopus 로고    scopus 로고
    • High affinity targets of protein kinase inhibitors have similar residues at the positions energetically important for binding
    • Sheinerman FB, Giraud E, Laoui A: High affinity targets of protein kinase inhibitors have similar residues at the positions energetically important for binding. J Mol Biol (2005) 352(5):1134-156. Describes a rapid, bioinformatics-based method for computationally predicting the selectivities of kinase inhibitors.
    • (2005) J Mol Biol , vol.352 , Issue.5 , pp. 1134-1156
    • Sheinerman, F.B.1    Giraud, E.2    Laoui, A.3
  • 17
    • 0035342428 scopus 로고    scopus 로고
    • Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
    • Chen YZ, Zhi DG: Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins (2001) 43(2):217-226. Describes an interesting and ambitious attempt to computationally predict the selectivities of vitamin E and 4H-tamoxifen, although there was little conelation observed between these results and experimental results.
    • (2001) Proteins , vol.43 , Issue.2 , pp. 217-226
    • Chen, Y.Z.1    Zhi, D.G.2
  • 18
    • 11644261806 scopus 로고    scopus 로고
    • Automated docking using a Lamarcklan genetic algorithm and an empirical binding free energy function
    • Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ: Automated docking using a Lamarcklan genetic algorithm and an empirical binding free energy function. J Comput Chem (1998) 19(14):1639-1662.
    • (1998) J Comput Chem , vol.19 , Issue.14 , pp. 1639-1662
    • Morris, G.M.1    Goodsell, D.S.2    Halliday, R.S.3    Huey, R.4    Hart, W.E.5    Belew, R.K.6    Olson, A.J.7
  • 19
    • 0038460858 scopus 로고    scopus 로고
    • Information decay in molecular docking screens against holo, apo and modeled conformations of enzymes
    • McGovem SL, Shoichet BK: Information decay In molecular docking screens against holo, apo and modeled conformations of enzymes. J Med Chem (2003) 46(14):2895-2907.
    • (2003) J Med Chem , vol.46 , Issue.14 , pp. 2895-2907
    • McGovem, S.L.1    Shoichet, B.K.2
  • 20
    • 33646833091 scopus 로고    scopus 로고
    • Structure selection for protein kinase docking and virtual screening: Homology models or crystal structures?
    • in press
    • Rockey WM, Elcock AH: Structure selection for protein kinase docking and virtual screening: Homology models or crystal structures? Curr Protein Peptide Sci (2006): in press.
    • (2006) Curr Protein Peptide Sci
    • Rockey, W.M.1    Elcock, A.H.2
  • 21
    • 20444369842 scopus 로고    scopus 로고
    • Rapid computational identification of the targets of protein kinase inhibitors
    • Rockey VWI, Elcock AH: Rapid computational identification of the targets of protein kinase inhibitors. J Med Chem (2005) 48(12):4138-4152. Describes a novel methodology for predicting the high-affinity targets of small-molecule kinase inhibitors.
    • (2005) J Med Chem , vol.48 , Issue.12 , pp. 4138-4152
    • Rockey, V.W.I.1    Elcock, A.H.2
  • 22
    • 16244377514 scopus 로고    scopus 로고
    • Crystal structures of proto-oncogene kinase pim1: A target of aberrant somatic hypermutations in diffuse large cell lymphoma
    • Kumar A, Mandiyan V, Suzuki Y, Zhang C, Rice J, Tsai J, Artis DR, Ibrahim P, Bremer R: Crystal structures of proto-oncogene kinase pim1: A target of aberrant somatic hypermutations in diffuse large cell lymphoma. J Mol Biol (2005) 348(1):183-193.
    • (2005) J Mol Biol , vol.348 , Issue.1 , pp. 183-193
    • Kumar, A.1    Mandiyan, V.2    Suzuki, Y.3    Zhang, C.4    Rice, J.5    Tsai, J.6    Artis, D.R.7    Ibrahim, P.8    Bremer, R.9
  • 26
    • 24744461426 scopus 로고    scopus 로고
    • Kinase selectivity profiling by inhibitor affinity chromatography
    • Valsasina B, Kalisz HM, Isacchi A: Kinase selectivity profiling by inhibitor affinity chromatography. Expert Rev Proteomics (2004) 1(3):303-315.
    • (2004) Expert Rev Proteomics , vol.1 , Issue.3 , pp. 303-315
    • Valsasina, B.1    Kalisz, H.M.2    Isacchi, A.3
  • 27
    • 27844463050 scopus 로고    scopus 로고
    • Improving success rates for lead generation using affinity binding technologies
    • Makara GM, Athanasopoulos J: Improving success rates for lead generation using affinity binding technologies. Curr Opin Biotechnol (2005) 16(6):666-673.
    • (2005) Curr Opin Biotechnol , vol.16 , Issue.6 , pp. 666-673
    • Makara, G.M.1    Athanasopoulos, J.2
  • 28
    • 24044440105 scopus 로고    scopus 로고
    • Chemical genetic approaches to kinase drug discovery
    • Gallion SL, Qian D: Chemical genetic approaches to kinase drug discovery. Curr Opin Drug Discovery Dev (2005) 8(5):638-645.
    • (2005) Curr Opin Drug Discovery Dev , vol.8 , Issue.5 , pp. 638-645
    • Gallion, S.L.1    Qian, D.2
  • 29
    • 19744365702 scopus 로고    scopus 로고
    • A small molecule-kinase interaction map for clinical kinase inhibitors
    • Fabian MA, Biggs WH 3rd, Treiber DK, Atteridge CE, Azimioara MD, Beredetti MG, Carter TA, Ciceri P, Edeen PT, Floyd M, Ford JM et al: A small molecule-kinase interaction map for clinical kinase inhibitors. Nat Biotechnol (2005) 23(3):329-336. Describes a potentially excellent source for experimental data to validate computational selectivity predictions, although a more thorough comparison of these data with those obtained using more traditional biophysical methods is probably needed to establish it as a true 'gold standard'.
    • (2005) Nat Biotechnol , vol.23 , Issue.3 , pp. 329-336
    • Fabian, M.A.1    Biggs III, W.H.2    Treiber, D.K.3    Atteridge, C.E.4    Azimioara, M.D.5    Beredetti, M.G.6    Carter, T.A.7    Ciceri, P.8    Edeen, P.T.9    Floyd, M.10    Ford, J.M.11
  • 30
    • 24644523590 scopus 로고    scopus 로고
    • Microarray-based detection of protein binding and functionality by gold nanoparticle probes
    • Wang Z, Lee J, Cossins AR, Brust M: Microarray-based detection of protein binding and functionality by gold nanoparticle probes. Anal Chem (2005) 77(17):5770-5774.
    • (2005) Anal Chem , vol.77 , Issue.17 , pp. 5770-5774
    • Wang, Z.1    Lee, J.2    Cossins, A.R.3    Brust, M.4
  • 31
    • 20344366516 scopus 로고    scopus 로고
    • Selectivity assessment of kinase inhibitors: Strategies and challenges
    • Luo Y: Selectivity assessment of kinase inhibitors: Strategies and challenges. Curr Opin Mol Ther (2005) 7(3):251-255. Comprises the experimental counterpart to this review, containing descriptions of a number of methodologies to assess kinase inhibitors and, importantly, includes brief summaries of their drawbacks.
    • (2005) Curr Opin Mol Ther , vol.7 , Issue.3 , pp. 251-255
    • Luo, Y.1
  • 32
    • 26944435196 scopus 로고    scopus 로고
    • The kinome is not enough
    • Toogood PL: The kinome is not enough. Chem Biol (2005) 12(10):1057-1058.
    • (2005) Chem Biol , vol.12 , Issue.10 , pp. 1057-1058
    • Toogood, P.L.1
  • 34
    • 27144549921 scopus 로고    scopus 로고
    • BIRB-796 is not an effective Abl(T315l) inhibitor
    • O'Hare T, Druker BJ: BIRB-796 is not an effective Abl(T315l) inhibitor. Nat Biotechnol (2005) 23(10):1209-1210.
    • (2005) Nat Biotechnol , vol.23 , Issue.10 , pp. 1209-1210
    • O'Hare, T.1    Druker, B.J.2
  • 36
    • 0034306450 scopus 로고    scopus 로고
    • Specificity and mechanism of action of some commonly used protein kinase inhibitors
    • Davies SP, Reddy H, Caivano M, Cohen P: Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J (2000) 351(Pt 1):95-105.
    • (2000) Biochem J , vol.351 , Issue.PART 1 , pp. 95-105
    • Davies, S.P.1    Reddy, H.2    Caivano, M.3    Cohen, P.4
  • 37
    • 0037392942 scopus 로고    scopus 로고
    • The specificities of protein kinase inhibitors: An update
    • Bain J, McLauchlan H, Elliott M, Cohen P: The specificities of protein kinase inhibitors: An update. Biochem J (2003) 371(Pt 1):199-204.
    • (2003) Biochem J , vol.371 , Issue.PART 1 , pp. 199-204
    • Bain, J.1    McLauchlan, H.2    Elliott, M.3    Cohen, P.4
  • 38
    • 21444438012 scopus 로고    scopus 로고
    • The devil is still in the details - Driving early drug discovery forward with biophysical experimental methods
    • Lundqvist T: The devil is still in the details - driving early drug discovery forward with biophysical experimental methods. Curr Opin Drug Discovery Dev (2005) 8(4):513-519. Provides a review of the use of biophysical experimental methodologies in drug development. While this review is harsh in its criticism of commonly used computational methods, it is criticism that is not easily dismissed.
    • (2005) Curr Opin Drug Discovery Dev , vol.8 , Issue.4 , pp. 513-519
    • Lundqvist, T.1
  • 39
    • 33646838217 scopus 로고    scopus 로고
    • Upstate Cell Signaling Solutions Inc. Charlottesville, VA, USA (2006). http://www.upstate.com
  • 40
    • 20444473502 scopus 로고    scopus 로고
    • Interaction maps for kinase inhibitors
    • Griffin JD: Interaction maps for kinase inhibitors. Nat Biotechnol (2005) 23(3):308-309.
    • (2005) Nat Biotechnol , vol.23 , Issue.3 , pp. 308-309
    • Griffin, J.D.1
  • 42
    • 27944511539 scopus 로고    scopus 로고
    • Molecule-kinase interaction map
    • Buolamwini JK, Kamath S: Molecule-kinase interaction map. Nat Biotechnol (2005) 23(11):1346.
    • (2005) Nat Biotechnol , vol.23 , Issue.11 , pp. 1346
    • Buolamwini, J.K.1    Kamath, S.2
  • 44
    • 27744572131 scopus 로고    scopus 로고
    • Systems and integrative biology as alternative guises for pharmacology: Prime time for an iPharm concept?
    • Williams M: Systems and integrative biology as alternative guises for pharmacology: Prime time for an iPharm concept? Biochem Pharmacol (2005) 70(12):1707-1716. Provides warning for those researchers who hold high-throughput methodologies in high esteem.
    • (2005) Biochem Pharmacol , vol.70 , Issue.12 , pp. 1707-1716
    • Williams, M.1
  • 45
    • 23644450735 scopus 로고    scopus 로고
    • To affinity and beyond
    • Eisenstein M: To affinity and beyond. Nat Methods (2005) 2(4):243.
    • (2005) Nat Methods , vol.2 , Issue.4 , pp. 243
    • Eisenstein, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.