메뉴 건너뛰기




Volumn , Issue , 2008, Pages 587-604

3D Quantitative Structure-Property Relationships

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84882520412     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-0-12-374194-3.00029-9     Document Type: Chapter
Times cited : (19)

References (120)
  • 2
    • 0030771347 scopus 로고    scopus 로고
    • QSAR and 3D QSAR in Drug Design
    • Kubinyi H. QSAR and 3D QSAR in Drug Design. Drug Discov. Today. 1997, 2:457-467.
    • (1997) Drug Discov. Today. , vol.2 , pp. 457-467
    • Kubinyi, H.1
  • 5
    • 0542414691 scopus 로고
    • The role of QSAR in drug design
    • Academic Press, London, G. Jolles, K.R. Wolldridge (Eds.)
    • Fujita T. The role of QSAR in drug design. Drug Design: Fact or Fantasy? 1984, 19-33. Academic Press, London. G. Jolles, K.R. Wolldridge (Eds.).
    • (1984) Drug Design: Fact or Fantasy? , pp. 19-33
    • Fujita, T.1
  • 6
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer R.D., Patterson D.E., Bunce J.D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110:5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 7
    • 84882563805 scopus 로고    scopus 로고
    • CoMFA US patent application number. 237491, August 1988
    • Cramer, R. D., III, Wold, S. CoMFA US patent application number. 237491, August 1988.
    • Cramer III, R.D.1    Wold, S.2
  • 8
    • 84882539846 scopus 로고    scopus 로고
    • CoMFA; US patent number 5307287. Filing date: June 17, 1991, Issue date: April 26, 1994
    • Cramer, R. D., III, Wold. S. CoMFA; US patent number 5307287. Filing date: June 17, 1991, Issue date: April 26, 1994.
    • Cramer III, R.D.1    Wold, S.2
  • 9
    • 5644272823 scopus 로고
    • Progress in three-dimensional drug design: the use of real-time colour graphics and computer postulation of bioactive molecules in DYLOMMS
    • Elsevier, Amsterdam, J.C. Deardon (Ed.)
    • Wise M., Cramer R.D., Smith D., Exman I. Progress in three-dimensional drug design: the use of real-time colour graphics and computer postulation of bioactive molecules in DYLOMMS. Quantitative Approaches to Drug Design 1983, 145-146. Elsevier, Amsterdam. J.C. Deardon (Ed.).
    • (1983) Quantitative Approaches to Drug Design , pp. 145-146
    • Wise, M.1    Cramer, R.D.2    Smith, D.3    Exman, I.4
  • 10
    • 0005607791 scopus 로고
    • The DYLOMMS method: initial results from a comparative study of approaches to 3D QSAR
    • Elsevier: Amsterdam
    • Cramer, R. D., III, Bunce, J. D. The DYLOMMS method: initial results from a comparative study of approaches to 3D QSAR. In Pharmacochemistry Library, Vol. 10, QSAR Drug Des. Toxicol., Elsevier: Amsterdam, 1987, pp. 3-12.
    • (1987) Pharmacochemistry Library, QSAR Drug Des. Toxicol. , vol.10 , pp. 3-12
    • Cramer III, R.D.1    Bunce, J.D.2
  • 11
    • 0016126759 scopus 로고
    • Sweet taste receptor studies using model interaction energy calculations
    • Höltje H.-D., Kier L.B. Sweet taste receptor studies using model interaction energy calculations. J. Pharm. Sci. 1974, 63:1722-1725.
    • (1974) J. Pharm. Sci. , vol.63 , pp. 1722-1725
    • Höltje, H.-D.1    Kier, L.B.2
  • 12
    • 0016272298 scopus 로고
    • Structure-activity studies of enzyme substrates using model interaction calculations
    • Höltje H.-D., Kier L.B. Structure-activity studies of enzyme substrates using model interaction calculations. J. Theor. Biol. 1974, 48:197-205.
    • (1974) J. Theor. Biol. , vol.48 , pp. 197-205
    • Höltje, H.-D.1    Kier, L.B.2
  • 13
    • 0016798539 scopus 로고
    • Quantum chemical experiments on drug receptor complexes
    • Höltje H.-D. Quantum chemical experiments on drug receptor complexes. Pharm. Unserer Zeit. 1975, 4:108-117.
    • (1975) Pharm. Unserer Zeit. , vol.4 , pp. 108-117
    • Höltje, H.-D.1
  • 14
    • 0000460468 scopus 로고
    • The conformational parameter in drug design: the active analog approach
    • American Chemical Society, Washington, DC, E.C. Olson, R.E. Christofferesen (Eds.)
    • Marshall G.R., Barry C.D., Bosshard H.E., Dammkoehler R.A., Dunn D.A. The conformational parameter in drug design: the active analog approach. Computer-Assisted Drug Design 1979, 205-226. American Chemical Society, Washington, DC. E.C. Olson, R.E. Christofferesen (Eds.).
    • (1979) Computer-Assisted Drug Design , pp. 205-226
    • Marshall, G.R.1    Barry, C.D.2    Bosshard, H.E.3    Dammkoehler, R.A.4    Dunn, D.A.5
  • 15
    • 0001681052 scopus 로고
    • The covariance problem in linear regression. The partial least squares (PLS) approach to generalized inverses
    • Wold S., Ruhe A., Wold H., Dunn W.J. The covariance problem in linear regression. The partial least squares (PLS) approach to generalized inverses. SIAM J. Sci. Stat. Comp. 1984, 5:735-743.
    • (1984) SIAM J. Sci. Stat. Comp. , vol.5 , pp. 735-743
    • Wold, S.1    Ruhe, A.2    Wold, H.3    Dunn, W.J.4
  • 17
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
    • The program GRID is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK
    • Goodford P.J. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem. 1985, 28:849-857. The program GRID is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK (http://www.moldiscovery.com).
    • (1985) J. Med. Chem. , vol.28 , pp. 849-857
    • Goodford, P.J.1
  • 19
    • 84882544328 scopus 로고
    • 3D QSAR in Drug Design. Theory, Methods and Applications, ESCOM Science Publisher
    • 3D QSAR in Drug Design. Theory, Methods and Applications 1993, ESCOM Science Publisher B.V, Leiden. H. Kubinyi (Ed.).
    • (1993)
    • Leiden, B.V.1    Kubinyi, H.2
  • 20
    • 84882515723 scopus 로고    scopus 로고
    • 3D QSAR in Drug Design. Ligand-Protein Interactions and Molecular Similarity, Kluwer/ ESCOM, Dordrecht
    • 3D QSAR in Drug Design. Ligand-Protein Interactions and Molecular Similarity 1998, Kluwer/ ESCOM, Dordrecht. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998)
    • Kubinyi, H.1    Folkers, G.2    Martin, Y.C.3
  • 21
    • 84882541917 scopus 로고    scopus 로고
    • 3D QSAR in Drug Design. Recent Advances, Kluwer/ESCOM, Dordrecht
    • 3D QSAR in Drug Design. Recent Advances 1998, Kluwer/ESCOM, Dordrecht. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998)
    • Kubinyi, H.1    Folkers, G.2    Martin, Y.C.3
  • 22
    • 0542380424 scopus 로고    scopus 로고
    • 3D QSAR: current state, scope and limitations
    • Martin Y.C. 3D QSAR: current state, scope and limitations. Perspect. Drug Discov. Des. 1998, 12:3-23.
    • (1998) Perspect. Drug Discov. Des. , vol.12 , pp. 3-23
    • Martin, Y.C.1
  • 23
    • 0542427981 scopus 로고    scopus 로고
    • Recent progress in CoMFA methodology and related techniques
    • Norinder U. Recent progress in CoMFA methodology and related techniques. Perspect. Drug Discov. Des. 1998, 12:3-23.
    • (1998) Perspect. Drug Discov. Des. , vol.12 , pp. 3-23
    • Norinder, U.1
  • 24
    • 0034089732 scopus 로고    scopus 로고
    • QSAR and CoMFA: a perspective on the practical application to drug discovery
    • Podlogar B.L., Ferguson D.M. QSAR and CoMFA: a perspective on the practical application to drug discovery. Drug Des. Discov. 2000, 1:4-12.
    • (2000) Drug Des. Discov. , vol.1 , pp. 4-12
    • Podlogar, B.L.1    Ferguson, D.M.2
  • 25
    • 1442293369 scopus 로고    scopus 로고
    • Current state and perspectives of 3D QSAR
    • Akamatsu M. Current state and perspectives of 3D QSAR. Curr. Top. Med. Chem. 2002, 2:1381-1394.
    • (2002) Curr. Top. Med. Chem. , vol.2 , pp. 1381-1394
    • Akamatsu, M.1
  • 27
    • 84882539968 scopus 로고    scopus 로고
    • OMEGA is available from OpenEye Scientific Software, 9 Bisbee Court, Suite D Santa Fe, NM 87508, USA
    • OMEGA is available from OpenEye Scientific Software, 9 Bisbee Court, Suite D Santa Fe, NM 87508, USA (http://www.eyesopen.com).
  • 28
    • 84882535003 scopus 로고    scopus 로고
    • CATALYST is available from Accelrys, Inc. 10188 Telesis Court, Suite 100 San Diego, CA 92121, USA
    • CATALYST is available from Accelrys, Inc. 10188 Telesis Court, Suite 100 San Diego, CA 92121, USA (http://www.accelrys.com).
  • 29
    • 18344382014 scopus 로고    scopus 로고
    • Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms
    • Kirchmair J., Laggner C., Wolber G., Langer T. Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms. J. Chem. Inf. Model. 2005, 45:422-430.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 422-430
    • Kirchmair, J.1    Laggner, C.2    Wolber, G.3    Langer, T.4
  • 30
    • 33746921247 scopus 로고    scopus 로고
    • Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations
    • Kirchmair J., Wolber G., Laggner C., Langer T. Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations. J. Chem. Inf. Model. 2006, 46:1848-1861.
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 1848-1861
    • Kirchmair, J.1    Wolber, G.2    Laggner, C.3    Langer, T.4
  • 31
    • 33947599081 scopus 로고    scopus 로고
    • Efficient overlay of small organic molecules using 3D pharmacophores
    • Wolber G., Dornhofer A.A., Langer T. Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput.-Aided Mol. Des. 2006, 20:773-788.
    • (2006) J. Comput.-Aided Mol. Des. , vol.20 , pp. 773-788
    • Wolber, G.1    Dornhofer, A.A.2    Langer, T.3
  • 32
    • 0041446875 scopus 로고
    • Comparative molecular field analysis (CoMFA): 2. Toward its use with 3D structural databases
    • Clark M., Cramer R.D., Jones D., Patterson D., Simeroth P. Comparative molecular field analysis (CoMFA): 2. Toward its use with 3D structural databases. Tetrahedron Comp. Meth. 1990, 3:47.
    • (1990) Tetrahedron Comp. Meth. , vol.3 , pp. 47
    • Clark, M.1    Cramer, R.D.2    Jones, D.3    Patterson, D.4    Simeroth, P.5
  • 33
    • 44949267284 scopus 로고
    • An alternative method for the alignment of molecular structures: maximizing electrostatic and steric overlap
    • Kearsley S., Smith.G. An alternative method for the alignment of molecular structures: maximizing electrostatic and steric overlap. Tetrahedron Comp. Meth. 1990, 3:615.
    • (1990) Tetrahedron Comp. Meth. , vol.3 , pp. 615
    • Kearsley, S.1    Smith, G.2
  • 34
    • 0035324941 scopus 로고    scopus 로고
    • Comparison of knowledge-based and distance geometry approaches for generation of molecular conformations
    • Feuston, B.P. , Miller , M. D., Culberson, J.C. , Nachbar , R.B. , Kearsley , S.K. Comparison of knowledge-based and distance geometry approaches for generation of molecular conformations. J.Chem. Inf. Comput. Sci. 2001 , 41(3), 754-763.
    • (2001) J.Chem. Inf. Comput. Sci. , vol.41 , Issue.3 , pp. 754-763
    • Feuston, B.P.1    Miller, M.D.2    Culberson, J.C.3    Nachbar, R.B.4    Kearsley, S.K.5
  • 35
    • 0028722704 scopus 로고
    • Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors
    • Klebe G., Mietzner T., Weber F. Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors. J. Comput.-Aided Mol. Des. 1994, 8:751-778.
    • (1994) J. Comput.-Aided Mol. Des. , vol.8 , pp. 751-778
    • Klebe, G.1    Mietzner, T.2    Weber, F.3
  • 36
    • 0034065350 scopus 로고    scopus 로고
    • Computational methods for the structural alignment of molecules
    • Lemmen C., Lengauer.T. Computational methods for the structural alignment of molecules. J. Comput.-Aided Mol. Des. 2000, 14:215-232.
    • (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 215-232
    • Lemmen, C.1    Lengauer, T.2
  • 40
    • 0001236393 scopus 로고    scopus 로고
    • On the use of chemical functionbased alignments as input for 3D-QSAR
    • Langer T., Hoffmann R.D. On the use of chemical functionbased alignments as input for 3D-QSAR. J. Chem. Inf. Model. 1998, 38:325-330.
    • (1998) J. Chem. Inf. Model. , vol.38 , pp. 325-330
    • Langer, T.1    Hoffmann, R.D.2
  • 41
    • 85018224302 scopus 로고    scopus 로고
    • Molecular Interaction Fields
    • Wiley-VCH, Weinheim, R. Mannhold., H. Kubinyi., G. Folkers. (Eds.)
    • Cruciani G. Molecular Interaction Fields. Methods and Principles in Medicinal Chemistry 2006, Vol. 27. Wiley-VCH, Weinheim. R. Mannhold., H. Kubinyi., G. Folkers. (Eds.).
    • (2006) Methods and Principles in Medicinal Chemistry , vol.27
    • Cruciani, G.1
  • 42
    • 0034213636 scopus 로고    scopus 로고
    • Predicting bloodbrain barrier permeation from three-dimensional molecular structure
    • Crivori P., Cruciani G., Carrupt P.A., Testa B. Predicting bloodbrain barrier permeation from three-dimensional molecular structure. J. Med. Chem. 2000, 43:2204-2216.
    • (2000) J. Med. Chem. , vol.43 , pp. 2204-2216
    • Crivori, P.1    Cruciani, G.2    Carrupt, P.A.3    Testa, B.4
  • 43
    • 27444434892 scopus 로고    scopus 로고
    • MetaSite: understanding metabolism in human cytochromes from the perspective of the Chemist
    • The program METASITE is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK
    • Cruciani G., Carosati E., DeBoeck B., Ethirajulu K., Mackie C., Howe T., Vianello R. MetaSite: understanding metabolism in human cytochromes from the perspective of the Chemist. J. Med. Chem. 2005, 48:6970-6979. The program METASITE is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK (http://www.moldiscovery.com).
    • (2005) J. Med. Chem. , vol.48 , pp. 6970-6979
    • Cruciani, G.1    Carosati, E.2    DeBoeck, B.3    Ethirajulu, K.4    Mackie, C.5    Howe, T.6    Vianello, R.7
  • 44
  • 45
    • 0001872772 scopus 로고
    • The molecular lipophilicity potential (MLP): a new tool for log Pcalculation and docking, and in comparative molecular field analysis (CoMFA)
    • Wiley-VCH, Weinheim, V. Pliska, B. Testa, H. van de Waterbeemd (Eds.)
    • Carrupt P.A., Gaillard P., Billois F., Weber P., Testa B., Meyer C., Perez S. The molecular lipophilicity potential (MLP): a new tool for log Pcalculation and docking, and in comparative molecular field analysis (CoMFA). Lipophilicity in Drug Action and Toxicology 1995, 195-215. Wiley-VCH, Weinheim. V. Pliska, B. Testa, H. van de Waterbeemd (Eds.).
    • (1995) Lipophilicity in Drug Action and Toxicology , pp. 195-215
    • Carrupt, P.A.1    Gaillard, P.2    Billois, F.3    Weber, P.4    Testa, B.5    Meyer, C.6    Perez, S.7
  • 46
    • 0027080363 scopus 로고
    • Key, lock, and locksmith: complementary hydrophobic map predictions of drug structure from a known receptor-receptor structure from known drugs
    • Kellog G.E., Abraham D.J. Key, lock, and locksmith: complementary hydrophobic map predictions of drug structure from a known receptor-receptor structure from known drugs. J. Mol. Graph. 1992, 10:212-217.
    • (1992) J. Mol. Graph. , vol.10 , pp. 212-217
    • Kellog, G.E.1    Abraham, D.J.2
  • 47
    • 85018230154 scopus 로고    scopus 로고
    • Calculation and application of molecular interaction fields
    • (Mannhold, R., Kubinyi, H., Folkers, G. Eds), In Methods and Principles in Medicinal Chemistry (Cruciani, G., Ed.), Wiley-VCH: Weinheim
    • Wade, R. C. Calculation and application of molecular interaction fields. In Molecular Interaction Fields (Mannhold, R., Kubinyi, H., Folkers, G. Eds), In Methods and Principles in Medicinal Chemistry (Cruciani, G., Ed.), Vol. 27, Wiley-VCH: Weinheim, 2006, pp. 27-42.
    • (2006) Molecular Interaction Fields , vol.27 , pp. 27-42
    • Wade, R.C.1
  • 48
    • 0027397374 scopus 로고
    • On the prediction of binding properties of drug molecules by comparative molecular field analysis
    • Klebe G., Abraham U. On the prediction of binding properties of drug molecules by comparative molecular field analysis. J. Med. Chem. 1993, 36:70-80.
    • (1993) J. Med. Chem. , vol.36 , pp. 70-80
    • Klebe, G.1    Abraham, U.2
  • 50
  • 53
    • 0030449988 scopus 로고    scopus 로고
    • Molecular similarity determination of heteroaromatic ring fragments using GRID and multivariate data analysis
    • Langer T. Molecular similarity determination of heteroaromatic ring fragments using GRID and multivariate data analysis. Quant. Struct.-Act. Relat. 1996, 15:469-474.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 469-474
    • Langer, T.1
  • 54
    • 85018224006 scopus 로고    scopus 로고
    • Alignment-independent descriptors from molecular interaction fields
    • (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Wiley-VCH: Weinheim
    • Pastor, M. Alignment-independent descriptors from molecular interaction fields. In Molecular Interaction Fields (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Vol. 27, Wiley-VCH: Weinheim, 2006, pp. 117-143.
    • (2006) Molecular Interaction Fields , vol.27 , pp. 117-143
    • Pastor, M.1
  • 55
    • 0033800498 scopus 로고    scopus 로고
    • VolSurf: a new tool for the pharmacokinetic optimization of lead compounds
    • Cruciani G., Pastor M., Guba W. VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. E ur. J. Pharm. Sci. 2000, 11:S29-sS39.
    • (2000) E ur. J. Pharm. Sci. , vol.11
    • Cruciani, G.1    Pastor, M.2    Guba, W.3
  • 56
    • 84882485357 scopus 로고    scopus 로고
    • VOLSURF is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK ()
    • VOLSURF is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK (). http://www.moldiscovery.com.
  • 57
    • 0034710718 scopus 로고    scopus 로고
    • GRid-INdependent descriptors (GRIND): a novel class of alignmentindependent three-dimensional molecular descriptors
    • Pastor M., Cruciani G., McLay I., Pickett S., Clementi S. GRid-INdependent descriptors (GRIND): a novel class of alignmentindependent three-dimensional molecular descriptors. J. Med. Chem. 2000, 43:3233-3243.
    • (2000) J. Med. Chem. , vol.43 , pp. 3233-3243
    • Pastor, M.1    Cruciani, G.2    McLay, I.3    Pickett, S.4    Clementi, S.5
  • 58
    • 85018224490 scopus 로고    scopus 로고
    • Use of MIFbased VolSurf descriptors in physicochemical and pharmacokinetic studies
    • (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Wiley-VCH: Weinheim
    • Mannhold, R., Berellini, G., Carosati, E., Benedetti, P. Use of MIFbased VolSurf descriptors in physicochemical and pharmacokinetic studies. In Molecular Interaction Fields (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Vol. 27, Wiley-VCH: Weinheim, 2006, pp. 173-196.
    • (2006) Molecular Interaction Fields , vol.27 , pp. 173-196
    • Mannhold, R.1    Berellini, G.2    Carosati, E.3    Benedetti, P.4
  • 59
    • 33847416530 scopus 로고    scopus 로고
    • In silico and in vitro filters for the fast estimation of skin permeation and distribution of new chemical entities
    • Ottaviani G., Martel S., Carrupt P.-A. In silico and in vitro filters for the fast estimation of skin permeation and distribution of new chemical entities. J. Med. Chem. 2007, 50:742-748.
    • (2007) J. Med. Chem. , vol.50 , pp. 742-748
    • Ottaviani, G.1    Martel, S.2    Carrupt, P.-A.3
  • 61
    • 34248331332 scopus 로고    scopus 로고
    • Volsurf computational method applied to the prediction of stability of thermostable enzymes
    • Braiuca P., Buthe A., Ebert C., Linda P., Gardossi L. Volsurf computational method applied to the prediction of stability of thermostable enzymes. Biotechnol. J. 2007, 2:214-220.
    • (2007) Biotechnol. J. , vol.2 , pp. 214-220
    • Braiuca, P.1    Buthe, A.2    Ebert, C.3    Linda, P.4    Gardossi, L.5
  • 62
    • 84882474393 scopus 로고    scopus 로고
    • ALMOND is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK ()
    • ALMOND is available from Molecular Discovery Ltd., 215 Marsh Road, 1HA5 5NE, Pinner, UK (). http://www.moldiscovery.com.
  • 64
    • 0037061635 scopus 로고    scopus 로고
    • GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND)
    • Benedetti P., Mannhold R., Cruciani G., Pastor M. GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND). J. Med. Chem. 2005, 45:1577-1584.
    • (2005) J. Med. Chem. , vol.45 , pp. 1577-1584
    • Benedetti, P.1    Mannhold, R.2    Cruciani, G.3    Pastor, M.4
  • 66
    • 34948858433 scopus 로고    scopus 로고
    • Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR)
    • ASAP Article 10.1021/jm0704651 S0022-2623(07)00465-7
    • Caron G., Ermondi G. Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR). J. Med. Chem. 2007, ASAP Article 10.1021/jm0704651 S0022-2623(07)00465-7.
    • (2007) J. Med. Chem.
    • Caron, G.1    Ermondi, G.2
  • 67
    • 0037142339 scopus 로고    scopus 로고
    • Suitability of molecular descriptors for database mining. A comparative analysis
    • Cruciani G., Pastor M., Mannhold R. Suitability of molecular descriptors for database mining. A comparative analysis. J. Med. Chem. 2002, 45:2685-2694.
    • (2002) J. Med. Chem. , vol.45 , pp. 2685-2694
    • Cruciani, G.1    Pastor, M.2    Mannhold, R.3
  • 68
    • 0347088831 scopus 로고    scopus 로고
    • Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries
    • Fontaine F., Pastor M., Gutierrez de Teran H., Lozano J.J., Sanz F. Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries. Mol. Divers. 2003, 6:135-147.
    • (2003) Mol. Divers. , vol.6 , pp. 135-147
    • Fontaine, F.1    Pastor, M.2    Gutierrez de Teran, H.3    Lozano, J.J.4    Sanz, F.5
  • 69
    • 17144398395 scopus 로고    scopus 로고
    • Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors
    • Fontaine F., Pastor M., Zamora I., Sanz F. Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors. J. Med. Chem. 2005, 48:2687-2694.
    • (2005) J. Med. Chem. , vol.48 , pp. 2687-2694
    • Fontaine, F.1    Pastor, M.2    Zamora, I.3    Sanz, F.4
  • 71
    • 0032161105 scopus 로고    scopus 로고
    • Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists
    • Albuquerque M.G., Hopfinger A.J., Barreiro E.J., de Alencastro R.B. Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists. J. Chem. Inf. Comput. Sci. 1998, 38:925-938.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 925-938
    • Albuquerque, M.G.1    Hopfinger, A.J.2    Barreiro, E.J.3    de Alencastro, R.B.4
  • 72
    • 0031918488 scopus 로고    scopus 로고
    • Pharmacological activity and membrane interactions of antiarrhythmics: 4D-QSAR/QSPR analysis
    • Klein C.D., Hopfinger A.J. Pharmacological activity and membrane interactions of antiarrhythmics: 4D-QSAR/QSPR analysis. Pharm. Res. 1998, 15:303-311.
    • (1998) Pharm. Res. , vol.15 , pp. 303-311
    • Klein, C.D.1    Hopfinger, A.J.2
  • 74
    • 0030159247 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors
    • Oprea T.I., Garcia A.E. Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors. J. Comput.-Aided Mol. Des. 1996, 10:186-200.
    • (1996) J. Comput.-Aided Mol. Des. , vol.10 , pp. 186-200
    • Oprea, T.I.1    Garcia, A.E.2
  • 76
    • 0032474873 scopus 로고    scopus 로고
    • Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices
    • Kubinyi H., Hamprecht F.A., Mietzner T. Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. J. Med. Chem. 1998, 41:2553-2564.
    • (1998) J. Med. Chem. , vol.41 , pp. 2553-2564
    • Kubinyi, H.1    Hamprecht, F.A.2    Mietzner, T.3
  • 77
  • 78
    • 0001910906 scopus 로고    scopus 로고
    • Single and domain made variable selection in 3D QSAR applications
    • Norinder U. Single and domain made variable selection in 3D QSAR applications. J. Chemometr. 1996, 10:95-105.
    • (1996) J. Chemometr. , vol.10 , pp. 95-105
    • Norinder, U.1
  • 81
    • 0037837211 scopus 로고    scopus 로고
    • Development of biologically active compounds by combining 3D QSAR and structure-based design methods
    • Sippl W. Development of biologically active compounds by combining 3D QSAR and structure-based design methods. J. Comput.-Aided Mol. Des. 2002, 16:825-830.
    • (2002) J. Comput.-Aided Mol. Des. , vol.16 , pp. 825-830
    • Sippl, W.1
  • 83
    • 0028198828 scopus 로고
    • Tacrine: first drug approved for Alzheimer's disease
    • Crismon M.L. Tacrine: first drug approved for Alzheimer's disease. Ann. Pharmacother. 1994, 28:744-751.
    • (1994) Ann. Pharmacother. , vol.28 , pp. 744-751
    • Crismon, M.L.1
  • 84
    • 0031910978 scopus 로고    scopus 로고
    • Donepezil in Alzheimer's Disease
    • Barner E.L., Gray S.L. Donepezil in Alzheimer's Disease. Ann. Pharmacother. 1998, 32:70-77.
    • (1998) Ann. Pharmacother. , vol.32 , pp. 70-77
    • Barner, E.L.1    Gray, S.L.2
  • 85
    • 0035468084 scopus 로고    scopus 로고
    • Towards improved acetylcholinesterase inhibitors: a structural and computational approach
    • Barril X., Orozco M., Luque F.J. Towards improved acetylcholinesterase inhibitors: a structural and computational approach. Mini-Rev. Med. Chem. 2001, 1:255-266.
    • (2001) Mini-Rev. Med. Chem. , vol.1 , pp. 255-266
    • Barril, X.1    Orozco, M.2    Luque, F.J.3
  • 86
    • 0037413712 scopus 로고    scopus 로고
    • Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site
    • Bourne Y., Taylor P., Radic Z., Marchot P. Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site. EMBO J 2003, 22:1-12.
    • (2003) EMBO J , vol.22 , pp. 1-12
    • Bourne, Y.1    Taylor, P.2    Radic, Z.3    Marchot, P.4
  • 87
    • 0025778840 scopus 로고
    • Atomic structure of acetylcholinesterase from torpedo californica: a prototypic acetylcholine-binding protein
    • Sussman J.L., Harel M., Frolow F., Oefner C., Goldman A., Toker L., Silman I. Atomic structure of acetylcholinesterase from torpedo californica: a prototypic acetylcholine-binding protein. Science 1991, 253:872-879.
    • (1991) Science , vol.253 , pp. 872-879
    • Sussman, J.L.1    Harel, M.2    Frolow, F.3    Oefner, C.4    Goldman, A.5    Toker, L.6    Silman, I.7
  • 88
    • 15844422678 scopus 로고    scopus 로고
    • The X-ray structure of a transition state analog complex reveals the molecular origins of the catalytic power and substrate specificity of acetylcholinesterase
    • Harel M., Quinn D.M., Nair H.K., Silman I., Sussman J.L. The X-ray structure of a transition state analog complex reveals the molecular origins of the catalytic power and substrate specificity of acetylcholinesterase. J. Am. Chem. Soc. 1996, 118:2340-2346.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 2340-2346
    • Harel, M.1    Quinn, D.M.2    Nair, H.K.3    Silman, I.4    Sussman, J.L.5
  • 91
    • 84882546851 scopus 로고    scopus 로고
    • AUTODOCK is available from the Molecular Graphics Laboratory, Department of Molecular Biology, The Scripps Research Institute, MB-5 10550 N. Torrey Pines Rd., La Jolla, CA 92037-1000, USA ()
    • AUTODOCK is available from the Molecular Graphics Laboratory, Department of Molecular Biology, The Scripps Research Institute, MB-5 10550 N. Torrey Pines Rd., La Jolla, CA 92037-1000, USA (). http://autodock.scripps.edu/.
  • 92
    • 0025158237 scopus 로고
    • A new force field for modeling metalloproteins
    • Vedani A., Huhta D.W. A new force field for modeling metalloproteins. J. Am. Chem. Soc. 1990, 112:269-280.
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 269-280
    • Vedani, A.1    Huhta, D.W.2
  • 93
    • 0022358609 scopus 로고
    • Lone-pair directionality of H-bond potential functions for molecular mechanics calculations: the inhibition of human carbonic anhydrase II by sulfonamides
    • Vedani A., Dunitz J.D. Lone-pair directionality of H-bond potential functions for molecular mechanics calculations: the inhibition of human carbonic anhydrase II by sulfonamides. J. Am. Chem. Soc. 1985, 107:7653-7658.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 7653-7658
    • Vedani, A.1    Dunitz, J.D.2
  • 94
    • 0033103478 scopus 로고    scopus 로고
    • Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs
    • Kryger G., Silman I., Sussman J.L. Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs. Struct. Fold. Des. 1999, 15:297-307.
    • (1999) Struct. Fold. Des. , vol.15 , pp. 297-307
    • Kryger, G.1    Silman, I.2    Sussman, J.L.3
  • 95
    • 13844320566 scopus 로고    scopus 로고
    • LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
    • Wolber G., Langer T. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J. Chem. Inf. Model. 2005, 45:160-169.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 160-169
    • Wolber, G.1    Langer, T.2
  • 96
    • 84882507969 scopus 로고    scopus 로고
    • LIGANDSCOUT is available from Inte:Ligand GmbH, Mariahilferstrasse 74b/11, 1070 Vienna, Austria ()
    • LIGANDSCOUT is available from Inte:Ligand GmbH, Mariahilferstrasse 74b/11, 1070 Vienna, Austria (). http://www.inteligand.com.
  • 97
    • 0009746969 scopus 로고
    • Defining molecular similarity and complementary for drug design
    • Blackie Academic & Professional, London, UK, P.M. Dean (Ed.)
    • Dean P.M. Defining molecular similarity and complementary for drug design. Molecular Similarity in Drug Design 1995, 1-23. Blackie Academic & Professional, London, UK. P.M. Dean (Ed.).
    • (1995) Molecular Similarity in Drug Design , pp. 1-23
    • Dean, P.M.1
  • 99
    • 0347290456 scopus 로고
    • Use of molecular fields to compare series of potentially bioactive molecules designed by scientists or by computer
    • Lin T.C., Pavlik P.A., Martin Y.C. Use of molecular fields to compare series of potentially bioactive molecules designed by scientists or by computer. Tetrahedron Comput. Methodol. 1990, 3:723-738.
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 723-738
    • Lin, T.C.1    Pavlik, P.A.2    Martin, Y.C.3
  • 104
    • 0023192524 scopus 로고
    • Peptide quantitative structure-activity relationships, a multivariate approach
    • Hellberg S., Sjöström M., Skagerberg B., Wold S. Peptide quantitative structure-activity relationships, a multivariate approach. J. Med. Chem. 1987, 30:1127-1135.
    • (1987) J. Med. Chem. , vol.30 , pp. 1127-1135
    • Hellberg, S.1    Sjöström, M.2    Skagerberg, B.3    Wold, S.4
  • 105
    • 0027232379 scopus 로고
    • Amino acids characterization by GRID and multivariate data analysis
    • Cocchi M., Johansson E. Amino acids characterization by GRID and multivariate data analysis. Q uant. Struct.-Act. Relat. 1993, 12:1-8.
    • (1993) Q uant. Struct.-Act. Relat. , vol.12 , pp. 1-8
    • Cocchi, M.1    Johansson, E.2
  • 106
    • 0023120964 scopus 로고
    • On the use of multipositionally varied test series for quantitative structure-activity relationships
    • Hellberg S., Sjöström M., Skagerberg B., Wold S. On the use of multipositionally varied test series for quantitative structure-activity relationships. Acta Pharm. Jugosl. 1987, 37:53-65.
    • (1987) Acta Pharm. Jugosl. , vol.37 , pp. 53-65
    • Hellberg, S.1    Sjöström, M.2    Skagerberg, B.3    Wold, S.4
  • 107
    • 0028555796 scopus 로고
    • Molecular similarity determination of heteroaromatics using CoMFA and multivariate data analysis
    • Langer T. Molecular similarity determination of heteroaromatics using CoMFA and multivariate data analysis. Quant. Struct.-Act. Relat. 1994, 13:402-405.
    • (1994) Quant. Struct.-Act. Relat. , vol.13 , pp. 402-405
    • Langer, T.1
  • 108
    • 0030449988 scopus 로고    scopus 로고
    • Molecular similarity determination of heteroaromatic ring fragments using GRID and multivariate data analysis
    • Langer T. Molecular similarity determination of heteroaromatic ring fragments using GRID and multivariate data analysis. Quant. Struct.-Act. Relat. 1996, 15:469-474.
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 469-474
    • Langer, T.1
  • 109
    • 84988115618 scopus 로고
    • Validation of the general purpose TRIPOS 5.2 force field
    • Clark M., Cramer R.D., Van Opdenbosch N. Validation of the general purpose TRIPOS 5.2 force field. J. Comput. Chem. 1989, 10:982-1012.
    • (1989) J. Comput. Chem. , vol.10 , pp. 982-1012
    • Clark, M.1    Cramer, R.D.2    Van Opdenbosch, N.3
  • 110
    • 0011520759 scopus 로고    scopus 로고
    • Molecular variations based on isosteric replacements
    • Academic Press, London, C.-G. Wermuth (Ed.)
    • Wermuth C.G. Molecular variations based on isosteric replacements. The practice of medicinal chemistry 1996, 203-237. Academic Press, London. C.-G. Wermuth (Ed.).
    • (1996) The practice of medicinal chemistry , pp. 203-237
    • Wermuth, C.G.1
  • 111
    • 0027225729 scopus 로고
    • Classical and magnetic aromaticities as new descriptors for heteroaromatics in QSAR. Part 3. Principal properties for heteroaromatics
    • Caruso L., Katritzky A.R., Musumarra G. Classical and magnetic aromaticities as new descriptors for heteroaromatics in QSAR. Part 3. Principal properties for heteroaromatics. Quant. Struct.-Act. Relat. 1993, 12:146-151.
    • (1993) Quant. Struct.-Act. Relat. , vol.12 , pp. 146-151
    • Caruso, L.1    Katritzky, A.R.2    Musumarra, G.3
  • 112
    • 84882500810 scopus 로고    scopus 로고
    • SYBYL is available from Tripos, 1699 South Hanley Road, St. Louis, MO 63144-2319, USA ()
    • SYBYL is available from Tripos, 1699 South Hanley Road, St. Louis, MO 63144-2319, USA (). http://www.tripos.com.
  • 113
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe G., Abraham U., Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem. 1994, 37:4130-4146.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 114
    • 0023759007 scopus 로고
    • The hypothetical active site lattice. An approach to modeling active sites from data on inhibitor molecules
    • Doweyko A.M. The hypothetical active site lattice. An approach to modeling active sites from data on inhibitor molecules. J. Med. Chem. 1988, 31:1396-1406.
    • (1988) J. Med. Chem. , vol.31 , pp. 1396-1406
    • Doweyko, A.M.1
  • 115
    • 0029977466 scopus 로고    scopus 로고
    • Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition
    • Silverman B.D., Platt D.E. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J. Med. Chem. 1996, 39:2129-2140.
    • (1996) J. Med. Chem. , vol.39 , pp. 2129-2140
    • Silverman, B.D.1    Platt, D.E.2
  • 116
    • 0033602217 scopus 로고    scopus 로고
    • Self-organizing molecular field analysis: a tool for structure-activity studies
    • Robinson D.D., Winn P.J., Lyne P.D., Richards W.G. Self-organizing molecular field analysis: a tool for structure-activity studies. J. Med. Chem. 1999, 42:573-583.
    • (1999) J. Med. Chem. , vol.42 , pp. 573-583
    • Robinson, D.D.1    Winn, P.J.2    Lyne, P.D.3    Richards, W.G.4
  • 117
    • 0029065636 scopus 로고
    • Receptor surface models. 1. Definition and construction
    • Hahn M. Receptor surface models. 1. Definition and construction. J. Med. Chem. 1995, 38:2080-2090.
    • (1995) J. Med. Chem. , vol.38 , pp. 2080-2090
    • Hahn, M.1
  • 118
    • 0029007232 scopus 로고
    • Receptor surface models. 2. Application to quantitative structure-activity relationships studies
    • Hahn D., Rogers D. Receptor surface models. 2. Application to quantitative structure-activity relationships studies. J. Med. Chem. 1995, 38:2091-2102.
    • (1995) J. Med. Chem. , vol.38 , pp. 2091-2102
    • Hahn, D.1    Rogers, D.2
  • 119
    • 0037161586 scopus 로고    scopus 로고
    • 5D-QSAR: the key for simulating induced fit?
    • Vedani A., Dobler M. 5D-QSAR: the key for simulating induced fit?. J. Med. Chem. 2002, 45:2139-2149.
    • (2002) J. Med. Chem. , vol.45 , pp. 2139-2149
    • Vedani, A.1    Dobler, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.