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Volumn 36, Issue 4, 2010, Pages 267-272

MIA-QSAR modelling of activities of a series of AZT analogues: Bi- and multilinear PLS regression

Author keywords

AZT analogues; HIV; MIA QSAR; N PLS; PLS

Indexed keywords

ANTI-HIV; DATA SETS; MULTIPLE LINEAR REGRESSIONS; MULTIVARIATE IMAGE ANALYSIS; PARTIAL LEAST SQUARES; PHYSICO-CHEMICAL DESCRIPTORS; PLS REGRESSION; PREDICTIVE ABILITIES; QSAR MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; REGRESSION METHOD; THREE-WAY ARRAYS;

EID: 77949480630     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903278001     Document Type: Article
Times cited : (15)

References (27)
  • 2
    • 0029069647 scopus 로고
    • 2-Amino-9-(3-azido-2,3-dideoxy-beta-D-erythro-pentofuranosyl) -6-substituted-9H-purines-Synthesis and anti-HIV activity
    • G.A. Freeman, S.R. Shaver, J.L. Rideout, and S.A. Short, 2-Amino-9-(3-azido-2,3-dideoxy-beta-D-erythro-pentofuranosyl) -6-substituted-9H-purines-synthesis and anti-HIV activity, Bioorg. Med. Chem. 3 (1995), pp. 447-458.
    • (1995) Bioorg. Med. Chem. , vol.3 , pp. 447-458
    • Freeman, G.A.1    Shaver, S.R.2    Rideout, J.L.3    Short, S.A.4
  • 3
    • 0023751431 scopus 로고
    • Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • R.D. Cramer III, D.E. Patterson, and J.D. Bunce, Comparative molecular-field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. Soc. 110 (1988), pp. 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer III, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 4
    • 0027944195 scopus 로고
    • Molecular similarity indexes in a comparative-analysis (CoMSIA) of drug molecules to correlate and predict their biological-activity
    • G. Klebe, U. Abraham, and T. Mietzner, Molecular similarity indexes in a comparative-analysis (CoMSIA) of drug molecules to correlate and predict their biological-activity, J. Med. Chem. 37 (1994), pp. 4130-4146.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 5
    • 0642293426 scopus 로고
    • University of Oxford, Oxford
    • P.J. Goodford, GRID, University of Oxford, Oxford, 1995.
    • (1995) GRID
    • Goodford, P.J.1
  • 7
    • 0037161586 scopus 로고    scopus 로고
    • 5D-QSAR: The key for simulating induced fit?
    • A. Vedani and M. Dobler, 5D-QSAR: The key for simulating induced fit? J. Med. Chem. 45 (2002), pp. 2139-2149.
    • (2002) J. Med. Chem. , vol.45 , pp. 2139-2149
    • Vedani, A.1    Dobler, M.2
  • 8
    • 20144371130 scopus 로고    scopus 로고
    • Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor
    • A. Vedani, M. Dobler, and M.A. Lill, Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor, J. Med. Chem. 48 (2005), pp. 3700-3703.
    • (2005) J. Med. Chem. , vol.48 , pp. 3700-3703
    • Vedani, A.1    Dobler, M.2    Lill, M.A.3
  • 9
    • 35848939412 scopus 로고    scopus 로고
    • A novel atom-pair hologram (APH) and its application in peptide QSARs
    • F. Tian, P. Zhou, and Z. Li, A novel atom-pair hologram (APH) and its application in peptide QSARs, J. Mol. Struct. 871 (2007), pp. 140-148.
    • (2007) J. Mol. Struct. , vol.871 , pp. 140-148
    • Tian, F.1    Zhou, P.2    Li, Z.3
  • 10
    • 14644444210 scopus 로고    scopus 로고
    • MIA-QSAR: A simple 2D image-based approach for quantitative structure-activity relationship analysis
    • M.P. Freitas, S.D. Brown, and J.A. Martins, MIA-QSAR: A simple 2D image-based approach for quantitative structure-activity relationship analysis, J. Mol. Struct. 738 (2005), pp. 149-154.
    • (2005) J. Mol. Struct. , vol.738 , pp. 149-154
    • Freitas, M.P.1    Brown, S.D.2    Martins, J.A.3
  • 11
    • 33644896260 scopus 로고    scopus 로고
    • MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6- arylsulfonylbenzonitriles and their thio and sulfinyl congeners
    • M.P. Freitas, MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners, Org. Biomol. Chem. 4 (2006), pp. 1154-1159.
    • (2006) Org. Biomol. Chem. , vol.4 , pp. 1154-1159
    • Freitas, M.P.1
  • 12
    • 37249027245 scopus 로고    scopus 로고
    • Multivariate QSAR: From classical descriptors to new perspectives
    • M.P. Freitas, Multivariate QSAR: From classical descriptors to new perspectives, Curr. Comput.-Aid. Drug Des. 3 (2007), pp. 235-239.
    • (2007) Curr. Comput.-Aid. Drug Des. , vol.3 , pp. 235-239
    • Freitas, M.P.1
  • 13
    • 38949193532 scopus 로고    scopus 로고
    • Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand-and receptor-based approaches
    • J.R. Pinheiro, M. Bitencourt, E.F.F. da Cunha, T.C. Ramalho, and M.P. Freitas, Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand-and receptor-based approaches, Bioorg. Med. Chem. 16 (2008), pp. 1683-1690.
    • (2008) Bioorg. Med. Chem. , vol.16 , pp. 1683-1690
    • Pinheiro, J.R.1    Bitencourt, M.2    Da Cunha, E.F.F.3    Ramalho, T.C.4    Freitas, M.P.5
  • 14
    • 41049085588 scopus 로고    scopus 로고
    • Multivariate image analysis applied to QSAR: Evaluation to a series of potential anxiolytic agents
    • M.P. Freitas, Multivariate image analysis applied to QSAR: Evaluation to a series of potential anxiolytic agents, Chemom. Intell. Lab. Sys. 91 (2008), pp. 173-175.
    • (2008) Chemom. Intell. Lab. Sys. , vol.91 , pp. 173-175
    • Freitas, M.P.1
  • 15
    • 54949084242 scopus 로고    scopus 로고
    • MIA-QSAR as an alternative approach for modeling some antifungals
    • M.P. Freitas and R. Rittner, MIA-QSAR as an alternative approach for modeling some antifungals, QSAR Comb. Sci. 27 (2008), pp. 582-585.
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 582-585
    • Freitas, M.P.1    Rittner, R.2
  • 16
    • 51749093335 scopus 로고    scopus 로고
    • A 2D image-based approach for modelling some glycogen synthase kinase 3 inhibitors
    • M.P. Freitas, A 2D image-based approach for modelling some glycogen synthase kinase 3 inhibitors, Med. Chem. Res. 16 (2008), pp. 461-467.
    • (2008) Med. Chem. Res. , vol.16 , pp. 461-467
    • Freitas, M.P.1
  • 17
    • 0003009442 scopus 로고    scopus 로고
    • Multiway calibration
    • R. Bro, Multiway calibration. Multilinear PLS, J. Chemom. 10 (1996), pp. 47-61.
    • (1996) Multilinear PLS J. Chemom. , vol.10 , pp. 47-61
    • Bro, R.1
  • 18
    • 0001098205 scopus 로고
    • Estimation of principal components and related models by iterative least squares
    • K.R. Krishnaiah, ed., Academic Press, New York, NY
    • H. Wold, Estimation of principal components and related models by iterative least squares, in Multivariate Analysis, K.R. Krishnaiah, ed., Academic Press, New York, NY, 1966, pp. 391-420.
    • (1966) Multivariate Analysis , pp. 391-420
    • Wold, H.1
  • 19
    • 0031637867 scopus 로고    scopus 로고
    • A multiway 3D QSAR analysis of a series of (S)-N-[(1-ethyl-2- pyrrolidinyl)methyl]-6-methoxybenzamides
    • J. Nilsson, E.J. Homan, A.K. Smilde, G.J. Grol, and H. Wikström, A multiway 3D QSAR analysis of a series of (S)-N-[(1-ethyl-2-pyrrolidinyl)methyl]- 6-methoxybenzamides, J. Comput.-Aid. Mol. Des. 12 (1998), pp. 81-93.
    • (1998) J. Comput.-Aid. Mol. Des. , vol.12 , pp. 81-93
    • Nilsson, J.1    Homan, E.J.2    Smilde, A.K.3    Grol, G.J.4    Wikström, H.5
  • 21
    • 77949451606 scopus 로고    scopus 로고
    • CambridgeSoft, Cambridge, MA
    • ChemDraw Ultra version 7.0, CambridgeSoft, Cambridge, MA (2001)
    • (2001) ChemDraw Ultra Version 7.0
  • 22
    • 61349095626 scopus 로고    scopus 로고
    • MathWorks, Inc., Natick, MA
    • Matlab version 7.5, MathWorks, Inc., Natick, MA, 2007.
    • (2007) Matlab Version 7.5
  • 23
    • 77949475660 scopus 로고    scopus 로고
    • Hypercube, Inc., Gainesville, FL
    • HyperChem version 7.0, Hypercube, Inc., Gainesville, FL, 2007.
    • (2007) HyperChem Version 7.0
  • 25
    • 41949116226 scopus 로고    scopus 로고
    • On some aspects of variable selection for partial least squares regression models
    • P.P. Roy and K. Roy, On some aspects of variable selection for partial least squares regression models, QSAR Comb. Sci. 27 (2008), pp. 302-313.
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 302-313
    • Roy, P.P.1    Roy, K.2
  • 26
    • 0040914011 scopus 로고
    • R-s-p Analysis. Method for correlation of biological activity-Chemical structure
    • C. Hansch and T. Fujita, r-s-p Analysis. Method for correlation of biological activity-chemical structure, J. Am. Chem. Soc. 86 (1964), pp. 1616-1626.
    • (1964) J. Am. Chem. Soc. , vol.86 , pp. 1616-1626
    • Hansch, C.1    Fujita, T.2
  • 27
    • 2942550228 scopus 로고    scopus 로고
    • Classical QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners
    • J.T. Leonard and K. Roy, Classical QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners, QSAR Comb. Sci. 23 (2004), pp. 23-35.
    • (2004) QSAR Comb. Sci. , vol.23 , pp. 23-35
    • Leonard, J.T.1    Roy, K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.