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Volumn 12, Issue 3, 2013, Pages 423-436

Fragment-based binding effciency indices in bioactive molecular design: A computational approach to BACE-1 inhibitors

Author keywords

Alzheimer; BACE 1; Docking; Ligand efficiency

Indexed keywords

BETA SECRETASE 1; BETA SECRETASE INHIBITOR;

EID: 84883758803     PISSN: 17350328     EISSN: 17266890     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (9)

References (33)
  • 3
    • 67651180986 scopus 로고    scopus 로고
    • The amyloid hypothesis for Alzheimer's disease: A critical reappraisal
    • Hardy J. The amyloid hypothesis for Alzheimer's disease: a critical reappraisal. J. Neurochem. (2009) 110: 1129-34.
    • (2009) J. Neurochem , vol.110 , pp. 1129-1134
    • Hardy, J.1
  • 4
    • 20444475400 scopus 로고    scopus 로고
    • Concepts for the treatment of Alzheimer's disease: Molecular mechanisms and clinical application
    • Pietrzik C and Behl C. Concepts for the treatment of Alzheimer's disease: molecular mechanisms and clinical application. Int. J. Exp. Pathol. (2005) 86: 173-85.
    • (2005) Int. J. Exp. Pathol , vol.86 , pp. 173-185
    • Pietrzik, C.1    Behl, C.2
  • 5
    • 44549087765 scopus 로고    scopus 로고
    • Soluble oligomers of the amyloid (beta)-protein impair synaptic plasticity and behavior
    • Selkoe DJ. Soluble oligomers of the amyloid (beta)-protein impair synaptic plasticity and behavior. Behav. Brain Res. (2008) 192: 106-13.
    • (2008) Behav. Brain Res , vol.192 , pp. 106-113
    • Selkoe, D.J.1
  • 6
    • 79960040736 scopus 로고    scopus 로고
    • 4 Progress in the Development of (beta)-secretase Inhibitors for Alzheimer's Disease
    • Albert JS. 4 Progress in the Development of (beta)-secretase Inhibitors for Alzheimer's Disease. Progr. Med. Chem. (2009) 48: 133-61.
    • (2009) Progr. Med. Chem , vol.48 , pp. 133-161
    • Albert, J.S.1
  • 7
    • 33645544750 scopus 로고    scopus 로고
    • Small-sized BACE1 inhibitors
    • Ziora Z, Kimura T and Kiso Y. Small-sized BACE1 inhibitors. Drugs Future. (2006) 31: 53-63.
    • (2006) Drugs Future , vol.31 , pp. 53-63
    • Ziora, Z.1    Kimura, T.2    Kiso, Y.3
  • 8
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski CA. Drug-like properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. (2000) 44: 235-49.
    • (2000) J. Pharmacol. Toxicol , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 9
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW and Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliver. Rev. (1997) 23: 3-25.
    • (1997) Adv. Drug Deliver. Rev , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 10
    • 13244266921 scopus 로고    scopus 로고
    • Lead-and drug-like compounds: The rule-of-fve revolution
    • Lipinski CA. Lead-and drug-like compounds: the rule-of-fve revolution. Drug Discov. Today Technol. (2004) 1: 337-41.
    • (2004) Drug Discov. Today Technol , vol.1 , pp. 337-341
    • Lipinski, C.A.1
  • 11
    • 0037404468 scopus 로고    scopus 로고
    • Selection criteria for drug-like compounds
    • Muegge I. Selection criteria for drug-like compounds. Med. Res. Rev. (2003) 23: 302-21.
    • (2003) Med. Res. Rev , vol.23 , pp. 302-321
    • Muegge, I.1
  • 12
    • 0021745755 scopus 로고
    • Functional group contributions to drug-receptor interactions
    • Andrews PR, Craik DJ and Martin JL. Functional group contributions to drug-receptor interactions. J. Med. Chem. (1984) 27: 1648-57.
    • (1984) J. Med. Chem , vol.27 , pp. 1648-1657
    • Andrews, P.R.1    Craik, D.J.2    Martin, J.L.3
  • 13
    • 17044403086 scopus 로고    scopus 로고
    • Ligand efficiency indices as guideposts for drug discovery
    • Abad-Zapatero C and Metz JT. Ligand efficiency indices as guideposts for drug discovery. Drug Discov. Today (2005) 10: 464-69.
    • (2005) Drug Discov. Today , vol.10 , pp. 464-469
    • Abad-Zapatero, C.1    Metz, J.T.2
  • 14
    • 79851483555 scopus 로고    scopus 로고
    • Practical Use of Ligand Effciency Indices Out of the Fragment-Based Approach: Ligand Effciency-Guided Lead Identifcation of Soluble Epoxide Hydrolase Inhibitors
    • Tanaka D TY, Shiyama T, Nishimura T, Chiyo N, Tominaga Y, Sawada N, Mimoto T, Kusunose N. A Practical Use of Ligand Effciency Indices Out of the Fragment-Based Approach: Ligand Effciency-Guided Lead Identifcation of Soluble Epoxide Hydrolase Inhibitors. J. Med. Chem. (2011) 54: 851-57.
    • (2011) J. Med. Chem , vol.54 , pp. 851-857
    • Tanaka, D.T.Y.1    Shiyama, T.2    Nishimura, T.3    Chiyo, N.4    Tominaga, Y.5    Sawada, N.6    Mimoto, T.7    Kusunose, N.A.8
  • 15
    • 43049088827 scopus 로고    scopus 로고
    • Ligand binding effciency: Trends, Physical Basis, and Implications
    • Reynolds CH TB and Bembenek SD. Ligand binding effciency: Trends, Physical Basis, and Implications. J. Med. Chem. (2008) 51: 2432-38.
    • (2008) J. Med. Chem , vol.51 , pp. 2432-2438
    • Reynolds, C.H.T.B.1    Bembenek, S.D.2
  • 16
    • 31944434856 scopus 로고    scopus 로고
    • Combination of a modifed scoring function with twodimensional descriptors for calculation of binding affnities of bulky, fexible ligands to proteins
    • Hetényi C, Paragi G, Maran U, Timár Z, Karelson M and Penke B. Combination of a modifed scoring function with twodimensional descriptors for calculation of binding affnities of bulky, fexible ligands to proteins. J. Am. Chem. Soc. (2006) 128: 1233-39.
    • (2006) J. Am. Chem. Soc , vol.128 , pp. 1233-1239
    • Hetényi, C.1    Paragi, G.2    Maran, U.3    Timár, Z.4    Karelson, M.5    Penke, B.6
  • 18
    • 0038460858 scopus 로고    scopus 로고
    • Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes
    • McGovern SL and Shoichet BK. Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. J. Med. Chem.(2003) 46: 2895-907.
    • (2003) J. Med. Chem , vol.46 , pp. 2895-28907
    • McGovern, S.L.1    Shoichet, B.K.2
  • 19
    • 77957820654 scopus 로고    scopus 로고
    • Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
    • Chang MW, Ayeni C, Breuer S and Torbett BE. Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina. PLoS ONE. (2010) 5: e11955.
    • (2010) PLoS ONE , vol.e11955 , pp. 5
    • Chang, M.W.1    Ayeni, C.2    Breuer, S.3    Torbett, B.E.4
  • 20
    • 84883775999 scopus 로고    scopus 로고
    • Todeschini R Milano Chemometrics and QSAR Group
    • Todeschini R Milano Chemometrics and QSAR Group, http://www.disat.unimib.it/vhm/
  • 22
    • 0344548601 scopus 로고    scopus 로고
    • Heidelberg Germany: European Molecular Biology Laboratory
    • Vriend G HR and van Aalten T. WHAT IF manual. Heidelberg Germany: European Molecular Biology Laboratory. (1997).
    • (1997) WHAT IF Manual
    • Vriend, G.H.R.1    van Aalten, T.2
  • 24
    • 0028922586 scopus 로고
    • Ligplot-a program to generate schematic diagrams of protein ligand interactions
    • Wallace AC, Laskowski RA and Thornton JM. Ligplot-a program to generate schematic diagrams of protein ligand interactions. Protein Eng. (1995) 8: 127-34.
    • (1995) Protein Eng , vol.8 , pp. 127-134
    • Wallace, A.C.1    Laskowski, R.A.2    Thornton, J.M.3
  • 25
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis GW and Murcko MA. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. (1996) 39: 2887-93.
    • (1996) J. Med. Chem , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 26
    • 33845279214 scopus 로고
    • Chemical applications of graph theory. Part I. Fundamentals and topological indices
    • Hansen PJ and Jurs PC. Chemical applications of graph theory. Part I. Fundamentals and topological indices. J. Chem. Educ. (1988) 65: 574-79.
    • (1988) J. Chem. Educ , vol.65 , pp. 574-579
    • Hansen, P.J.1    Jurs, P.C.2
  • 27
    • 1942453243 scopus 로고    scopus 로고
    • Ligand effciency: A useful metric for lead selection
    • Hopkins AL, Groom CR and Alex A. Ligand effciency: a useful metric for lead selection. Drug Discov. Today (2004) 9: 430-31.
    • (2004) Drug Discov. Today , vol.9 , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 28
    • 61649122550 scopus 로고    scopus 로고
    • Two () Golden Ratio'indices in fragment-based drug discovery
    • Orita M, Ohno K and Niimi T. Two () Golden Ratio'indices in fragment-based drug discovery. Drug Discov. Today (2009) 14: 321-28.
    • (2009) Drug Discov. Today , vol.14 , pp. 321-328
    • Orita, M.1    Ohno, K.2    Two, N.T.3
  • 29
    • 0037468884 scopus 로고    scopus 로고
    • A Comparison of physiochemical property profles of development and marketed oral drugs
    • Wenlock MC, Austin RP, Barton P, Davis AM and Leeson PD. A comparison of physiochemical property profles of development and marketed oral drugs. J. Med. Chem. (2003) 46: 1250-56.
    • (2003) J. Med. Chem , vol.46 , pp. 1250-1256
    • Wenlock, M.C.1    Austin, R.P.2    Barton, P.3    Davis, A.M.4    Leeson, P.D.A.5
  • 31
    • 4644364822 scopus 로고    scopus 로고
    • Apo and Inhibitor Complex Structures of BACE ((beta)-secretase)
    • Patel S, Vuillard L, Cleasby A, Murray CW and Yon J. Apo and Inhibitor Complex Structures of BACE ((beta)-secretase). J. Mol. Biol. (2004) 343: 407-16.
    • (2004) J. Mol. Biol , vol.343 , pp. 407-416
    • Patel, S.1    Vuillard, L.2    Cleasby, A.3    Murray, C.W.4    Yon, J.5
  • 32
    • 77249100811 scopus 로고    scopus 로고
    • Discovery of cyclic acylguanidines as highly potent and selective -site amyloid cleaving enzyme (BACE) inhibitors: Part i inhibitor design and validation (1)
    • Zhu Z, Sun ZY, Ye Y, Voigt J, Strickland C, Smith EM, Cumming J, Wang L, Wong J and Wang YS. Discovery of cyclic acylguanidines as highly potent and selective -site amyloid cleaving enzyme (BACE) inhibitors: part i inhibitor design and validation (1). J. Med. Chem. (2010) 53: 951-965.
    • (2010) J. Med. Chem , vol.53 , pp. 951-965
    • Zhu, Z.1    Sun, Z.Y.2    Ye, Y.3    Voigt, J.4    Strickland, C.5    Smith, E.M.6    Cumming, J.7    Wang, L.8    Wong, J.9    Wang, Y.S.10


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