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Volumn 42, Issue 2, 2002, Pages 317-325

Using molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems

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STOCHASTIC TRANSFORMATION;

EID: 0036522901     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0103370     Document Type: Article
Times cited : (12)

References (48)
  • 1
    • 33751553380 scopus 로고
    • New QSAR techniques eyed for environmental assessments
    • Quoted in: Borman, S. New QSAR Techniques Eyed for Environmental Assessments. Chem. Eng. News 1990, 68, 20-23.
    • (1990) Chem. Eng. News , vol.68 , pp. 20-23
    • Borman, S.1
  • 2
    • 0002801544 scopus 로고
    • The effect of structures upon the reactions of organic compounds. Benzene derivatives
    • Hammett, L.P. The Effect of Structures upon the Reactions of Organic Compounds. Benzene Derivatives. J. Am. Chem. Soc. 1937, 59, 96-103.
    • (1937) J. Am. Chem. Soc. , vol.59 , pp. 96-103
    • Hammett, L.P.1
  • 3
    • 0000070532 scopus 로고    scopus 로고
    • Quantitative Structure-Property Relationships (QSPR)
    • Schleyer, P.v.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
    • Jurs, P.C. Quantitative Structure-Property Relationships (QSPR). In Encyclopedia of Computational Chemistry; Schleyer, P.v.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K., 1998; Vol. 4, pp 2320-2330.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 2320-2330
    • Jurs, P.C.1
  • 5
    • 0000070533 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships in drug design
    • Schleyer, P.v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
    • Kubinyi, H. Quantitative Structure-Activity Relationships in Drug Design. In Encyclopedia of Computational Chemistry; Schleyer, P.v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K, 1998; Vol. 4, pp 2309-2319.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 2309-2319
    • Kubinyi, H.1
  • 6
    • 84987067987 scopus 로고
    • How similar is a molecule to another? An electron density measure of similarity between two molecular structures
    • Carbó, R.; Arnau, J.; Leyda, L. How similar is a molecule to another? An electron density measure of similarity between two molecular structures. Int. J. Quantum Chem. 1980, 17, 1185-1189.
    • (1980) Int. J. Quantum Chem. , vol.17 , pp. 1185-1189
    • Carbó, R.1    Arnau, J.2    Leyda, L.3
  • 7
    • 0345731818 scopus 로고    scopus 로고
    • A general survey of molecular quantum similarity
    • Carbó-Dorca, R.; Besalú, E. A general survey of molecular quantum similarity. THEOCHEM 1998, 451, 11-23.
    • (1998) THEOCHEM , vol.451 , pp. 11-23
    • Carbó-Dorca, R.1    Besalú, E.2
  • 8
    • 0002921209 scopus 로고    scopus 로고
    • Quantum similarity
    • Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
    • Carbó-Dorca, R.; Amat, L.; Besalú, E.; Lobato, M. Quantum Similarity. In Advances in Molecular Similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1998; Vol. 2, pp 1-42.
    • (1998) Advances in Molecular Similarity , vol.2 , pp. 1-42
    • Carbó-Dorca, R.1    Amat, L.2    Besalú, E.3    Lobato, M.4
  • 9
    • 0002921209 scopus 로고    scopus 로고
    • Fuzzy sets and Boolean tagged sets; Vector semispaces and convex sets. Quantum similarity measures and ASA density functions: Diagonal vector spaces and quantum chemistry
    • Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
    • Carbó-Dorca, R. Fuzzy sets and Boolean tagged sets; vector semispaces and convex sets; quantum similarity measures and ASA density functions; diagonal vector spaces and quantum chemistry. In Advances in molecular similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1998; Vol. 2, pp 43-72.
    • (1998) Advances in molecular similarity , vol.2 , pp. 43-72
    • Carbó-Dorca, R.1
  • 10
    • 0002375313 scopus 로고
    • Foundations and recent developments on molecular quantum similarity
    • Besalú, E.; Carbó, R.; Mestres, J.; Solà, M. Foundations and recent developments on molecular quantum similarity. Top. Curr. Chem. 1995, 173, 31-62.
    • (1995) Top. Curr. Chem. , vol.173 , pp. 31-62
    • Besalú, E.1    Carbó, R.2    Mestres, J.3    Solà, M.4
  • 12
    • 0002921207 scopus 로고    scopus 로고
    • Quantum molecular similarity measures: Concepts, definitions and applications to quantitative structure-properties relationships
    • Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
    • Carbó-Dorca R.; Besalú, E.; Amat, L.; Fradera, X. Quantum molecular similarity measures: concepts, definitions and applications to quantitative structure-properties relationships. In Advances in molecular similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1996; Vol. 1, pp 1-42.
    • (1996) Advances in molecular similarity , vol.1 , pp. 1-42
    • Carbó-Dorca, R.1    Besalú, E.2    Amat, L.3    Fradera, X.4
  • 13
    • 21844491809 scopus 로고
    • Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships
    • Carbó, R.; Besalú, E.; Amat, L.; Fradera, X. Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships. J. Math. Chem. 1995, 18, 237-246.
    • (1995) J. Math. Chem. , vol.18 , pp. 237-246
    • Carbó, R.1    Besalú, E.2    Amat, L.3    Fradera, X.4
  • 15
    • 0031466293 scopus 로고    scopus 로고
    • Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
    • Lobato, M.; Amat, L.; Carbó-Dorca, R. Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices. Quant. Struct.-Act. Relat. 1997, 16, 465-472.
    • (1997) Quant. Struct.-Act. Relat. , vol.16 , pp. 465-472
    • Lobato, M.1    Amat, L.2    Carbó-Dorca, R.3
  • 16
    • 0032111149 scopus 로고    scopus 로고
    • Molecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
    • Amat, L.; Robert, D.; Besalú, E.; Carbó-Dorca, R. Molecular quantum similarity measures tuned 3D QSAR: an antitumoral family validation study. J. Chem. Inf. Comput. Sci. 1998, 38, 624-631.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 624-631
    • Amat, L.1    Robert, D.2    Besalú, E.3    Carbó-Dorca, R.4
  • 17
    • 0033093671 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures. Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
    • Robert, D.; Amat, L.; Carbó-Dorca, R. Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures. Prediction of the corticosteroid-binding globulin binding affinity for a steroid family. J. Chem. Inf. Comput. Sci. 1999, 39, 333-344.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 333-344
    • Robert, D.1    Amat, L.2    Carbó-Dorca, R.3
  • 19
    • 0034092393 scopus 로고    scopus 로고
    • Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
    • Gironés, X.; Amat, L.; Robert, D.; Carbó-Dorca, R. Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. J. Comput.-Aided Mol. Des. 2000, 14, 477-485.
    • (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 477-485
    • Gironés, X.1    Amat, L.2    Robert, D.3    Carbó-Dorca, R.4
  • 20
    • 0000059042 scopus 로고    scopus 로고
    • Aromatic compounds aquatic toxicity QSAR using quantum similarity measures
    • Robert, D.; Carbó-Dorca, R., Aromatic compounds aquatic toxicity QSAR using quantum similarity measures. SAR QSAR Environ. Res. 1999, 10, 401-422.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 401-422
    • Robert, D.1    Carbó-Dorca, R.2
  • 21
    • 0033250154 scopus 로고    scopus 로고
    • Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships
    • Gironés, X.; Amat, L.; Carbó-Dorca, R. Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships. SAR QSAR Environ. Res. 1999, 10, 545-556.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 545-556
    • Gironés, X.1    Amat, L.2    Carbó-Dorca, R.3
  • 22
    • 0002994114 scopus 로고
    • Molecular similarity
    • Kubinyi, H., Ed.; ESCOM Science Publishers BV.: Leiden, The Netherlands
    • Dean, P.M. Molecular Similarity. In 3D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM Science Publishers BV.: Leiden, The Netherlands, 1993; pp 150-172.
    • (1993) 3D QSAR in Drug Design: Theory, Methods and Applications , pp. 150-172
    • Dean, P.M.1
  • 23
    • 0000724957 scopus 로고
    • Molecular similarity and dissimilarity
    • Pullman, A., Jortner, J., Pullman, B., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands
    • Richards, W.G., Molecular Similarity and Dissimilarity. In Modeling of Biomolecular Structures and Mechanisms; Pullman, A., Jortner, J., Pullman, B., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1995; pp 365-369.
    • (1995) Modeling of Biomolecular Structures and Mechanisms , pp. 365-369
    • Richards, W.G.1
  • 24
    • 0000235946 scopus 로고    scopus 로고
    • TGSA: A molecular superposition program based on Topo-Geometrical Considerations
    • Gironés, X.; Robert, D.; Carbó-Dorca, R. TGSA: a molecular superposition program based on Topo-Geometrical Considerations. J. Comput. Chem. 2001, 22, 255-263.
    • (2001) J. Comput. Chem. , vol.22 , pp. 255-263
    • Gironés, X.1    Robert, D.2    Carbó-Dorca, R.3
  • 25
    • 0343877255 scopus 로고    scopus 로고
    • Stochastic transformation of quantum similarity matrixes and their use in Quantum QSAR (QQSAR) models
    • Carbó-Dorca, R. Stochastic Transformation of Quantum Similarity Matrixes and Their Use in Quantum QSAR (QQSAR) Models. Int. J. Quantum. Chem. 2000, 79, 163-177.
    • (2000) Int. J. Quantum. Chem. , vol.79 , pp. 163-177
    • Carbó-Dorca, R.1
  • 26
    • 0029404423 scopus 로고
    • Atomic shell approximation: Electron density fitting algorithm restricting coefficients to positive values
    • Constants, P.; Carbó, R. Atomic shell approximation: electron density fitting algorithm restricting coefficients to positive values. J. Chem. Inf Comput. Sci. 1995, 35, 1046-1053.
    • (1995) J. Chem. Inf Comput. Sci. , vol.35 , pp. 1046-1053
    • Constants, P.1    Carbó, R.2
  • 27
    • 0000083483 scopus 로고    scopus 로고
    • Quantum similarity measures under atomic shell approximation: First-order density fitting using elementary Jacobi rotations
    • Amat, L.; Carbó-Dorca, R. Quantum similarity measures under atomic shell approximation: first-order density fitting using elementary Jacobi rotations. J. Comput. Chem. 1997, 18, 2023-2039.
    • (1997) J. Comput. Chem. , vol.18 , pp. 2023-2039
    • Amat, L.1    Carbó-Dorca, R.2
  • 28
    • 0001603228 scopus 로고    scopus 로고
    • Fitted electronic density functions from H to Rn for use in quantum similarity measures: Cis-diamminedichloro-platinum(II) complex as an application example
    • Amat, L.; Carbó-Dorca, R. Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloro-platinum(II) complex as an application example. J. Comput. Chem. 1999, 20, 911-920.
    • (1999) J. Comput. Chem. , vol.20 , pp. 911-920
    • Amat, L.1    Carbó-Dorca, R.2
  • 29
    • 0004314829 scopus 로고    scopus 로고
    • Semichem: Shawnee, KS
    • AMPAC 6.55; Semichem: Shawnee, KS; 1999.
    • (1999) AMPAC 6.55
  • 33
    • 0002309097 scopus 로고
    • PLS-partial least-squares projections to latent structures
    • Kubinyi, H., Ed.; ESCOM Science: Leiden, The Netherlands
    • Wold, S.; Johansson, E.; Cocchi, M. PLS-Partial Least-Squares Projections to Latent Structures. In 3D QSAR in Drug Desing, Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM Science: Leiden, The Netherlands, 1993; pp 523-550.
    • (1993) 3D QSAR in Drug Desing, Theory, Methods and Applications , pp. 523-550
    • Wold, S.1    Johansson, E.2    Cocchi, M.3
  • 35
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1 - Effect on shape on binding of steroids to carrier proteins
    • Cramer, R.D., III; Patterson, D.E.; Bunce, J.D. Comparative Molecular Field Analysis (CoMFA). 1. Effect on 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. III1    Patterson, D.E.2    Bunce, J.D.3
  • 36
    • 0003122173 scopus 로고
    • Partial least squares Projections to Latent Structures (PLS) in Chemistry
    • Schleyer, P v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III., Screiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
    • Wold, S.; Sjöström, M.; Eriksson, L. Partial Least Squares Projections to Latent Structures (PLS) in Chemistry. In Encyclopedia of Computational Chemistry; Schleyer, P v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III., Screiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K., 1994; Vol. 4, pp 2006-2021.
    • (1994) Encyclopedia of Computational Chemistry , vol.4 , pp. 2006-2021
    • Wold, S.1    Sjöström, M.2    Eriksson, L.3
  • 37
    • 11144325691 scopus 로고
    • Partial least-squares regression: A turorial
    • Geladi, P.; Kowalski, B.R. Partial Least-Squares Regression: A Turorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 39
    • 84951601886 scopus 로고
    • Cross-validatory estimation of a number of components in factor and principal component models
    • Wold, S. Cross-validatory estimation of a number of components in factor and principal component models. Technometrics 1978, 20, 397-405.
    • (1978) Technometrics , vol.20 , pp. 397-405
    • Wold, S.1
  • 40
    • 0041037845 scopus 로고    scopus 로고
    • On topological indices, boiling points, and cycloalkanes
    • Rücker, G.; Rücker, C. On Topological Indices, Boiling Points, and Cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 788-802
    • Rücker, G.1    Rücker, C.2
  • 41
    • 0040888006 scopus 로고    scopus 로고
    • A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors
    • Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, A.R.A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors. J. Chem. Inf. Comput. Sci. 1999, 39, 610-621.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 610-621
    • Lucic, B.1    Trinajstic, N.2    Sild, S.3    Karelson, M.4    Katritzky, A.R.5
  • 42
    • 0000580290 scopus 로고    scopus 로고
    • Comparison of weighting schemes for molecular graph descriptors: Application in quantitative structure-retention relationship models for alkyl-phenols in gas-liquid chromatography
    • Ivanciuc, O.; Ivanciuc, T.; Cahrol-Bass, D.; Balaban, A.T. Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure-Retention Relationship Models for Alkyl-phenols in Gas-Liquid Chromatography. J. Chem. Inf. Comput. Sci. 2000, 40, 732-743.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 732-743
    • Ivanciuc, O.1    Ivanciuc, T.2    Cahrol-Bass, D.3    Balaban, A.T.4
  • 43
    • 0001932427 scopus 로고    scopus 로고
    • Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship
    • Katritzky, A.R.; Lobanov, V.S.; Karelson, M. Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 1998, 38, 28-41.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 28-41
    • Katritzky, A.R.1    Lobanov, V.S.2    Karelson, M.3
  • 44
    • 0032581634 scopus 로고    scopus 로고
    • Quantitative structure-property relationship study of normal boiling points for halogen-/oxygen-/sulphur-containing organic compounds using the CODESSA program
    • Ivanciuc, T.; Balaban, A.T. Quantitative Structure-Property Relationship Study of Normal Boiling Points for Halogen-/Oxygen-/Sulphur-Containing Organic Compounds Using the CODESSA Program. Tetrahedron 1998, 54, 9129-9142.
    • (1998) Tetrahedron , vol.54 , pp. 9129-9142
    • Ivanciuc, T.1    Balaban, A.T.2
  • 45
    • 0000734338 scopus 로고
    • Prediction of gas chromatographic retention times and response factors using a general quantitative structure-property relationship treatment
    • Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M. Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment. Anal. Chem. 1994, 66, 1799-1807.
    • (1994) Anal. Chem. , vol.66 , pp. 1799-1807
    • Katritzky, A.R.1    Ignatchenko, E.S.2    Barcock, R.A.3    Lobanov, V.S.4    Karelson, M.5
  • 46
    • 0025356522 scopus 로고
    • Structure-retention correlations of isomeric alkylphenols in gas-liquid chromatography
    • Buryan, P.; Nabivach, V.M., Dimitrikov, V.P. Structure-Retention Correlations of Isomeric Alkylphenols in Gas-Liquid Chromatography, J. Chromatogr. 1990, 509, 3-14.
    • (1990) J. Chromatogr. , vol.509 , pp. 3-14
    • Buryan, P.1    Nabivach, V.M.2    Dimitrikov, V.P.3
  • 47
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1 - Introduction to methodology and encoding rules
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 48
    • 0011464278 scopus 로고    scopus 로고
    • SMILES stands for simplified molecular input line entry system. More information can be found at the following
    • SMILES stands for simplified molecular input line entry system. More information can be found at the following: http://esc.syrres.com/interkow/docsmile.html.


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