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Volumn 9, Issue 12, 2004, Pages 1053-1078

Molecular van der Waals space and topological indices from the distance matrix

Author keywords

QSPR; Topological distance indices (TDI); Van der Waals molecular descriptors (vdWMD)

Indexed keywords

ALKANE;

EID: 12344294727     PISSN: 14203049     EISSN: None     Source Type: Journal    
DOI: 10.3390/91201053     Document Type: Article
Times cited : (27)

References (49)
  • 8
    • 0025336485 scopus 로고
    • Relationship between Octanol/Water Partition Coefficients and Total Molecular Surface Area and Total Molecular Volume of Hydrophobic Organic Chemicals
    • de Brujin, J; Heruvens, J. Relationship between Octanol/Water Partition Coefficients and Total Molecular Surface Area and Total Molecular Volume of Hydrophobic Organic Chemicals. Quant. Struct.-Act. Relat. 1990, 9, 11-21
    • (1990) Quant. Struct.-Act. Relat. , vol.9 , pp. 11-21
    • De Brujin, J.1    Heruvens, J.2
  • 9
    • 0027673371 scopus 로고
    • A New Approach to Analysis and Display Lipophilicity/Hydrophilicity Mapped on Molecular Surfaces
    • Heiden, W; Moeckel, G.; Brickmann, K. A New Approach to Analysis and Display Lipophilicity/Hydrophilicity Mapped on Molecular Surfaces. J. Comput.-Aided Mol. Design 1993, 7, 503-514
    • (1993) J. Comput.-Aided Mol. Design , vol.7 , pp. 503-514
    • Heiden, W.1    Moeckel, G.2    Brickmann, K.3
  • 10
    • 0000101871 scopus 로고    scopus 로고
    • Modeling Hydrophobic Solvation of Non-Spherical Systems: Comparison of Useof Molecular Surface Area with Accessible Surface Area
    • Hermann, R.B. Modeling Hydrophobic Solvation of Non-Spherical Systems: Comparison of Useof Molecular Surface Area with Accessible Surface Area. J. Comput. Chem. 1997, 18, 115-125
    • (1997) J. Comput. Chem. , vol.18 , pp. 115-125
    • Hermann, R.B.1
  • 11
    • 0030934104 scopus 로고    scopus 로고
    • 3D-Modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
    • Todeschini, R.; Gramatica, P. 3D-Modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors. Quant. Struct.-Act. Relat. 1997, 16, 113-119
    • (1997) Quant. Struct.-Act. Relat. , vol.16 , pp. 113-119
    • Todeschini, R.1    Gramatica, P.2
  • 13
    • 33751500112 scopus 로고
    • Topological Indices and Real Vertex Invariants Based on Graph Eigenvalues or Eigenvectors
    • Balaban, A.T.; Ciubotariu, D.; Medeleanu, M. Topological Indices and Real Vertex Invariants Based on Graph Eigenvalues or Eigenvectors. J. Chem. Inf. Comput. Sci. 1991, 31, 517-523
    • (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 517-523
    • Balaban, A.T.1    Ciubotariu, D.2    Medeleanu, M.3
  • 14
    • 0041151529 scopus 로고    scopus 로고
    • Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices
    • Medeleanu, M.; Balaban, A.T. Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices. J. Chem. Inf. Comput. Sci. 1998, 38, 1038-1047
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1038-1047
    • Medeleanu, M.1    Balaban, A.T.2
  • 15
    • 12344298646 scopus 로고
    • Quantitative Treatment of Organic Molecules. I. Distance Connectivity Index d as Similarity Measure and Correlation Parameter for Alkanes
    • Ciubotariu, D.; Medeleanu, M.; Gogonea, V. Quantitative Treatment of Organic Molecules. I. Distance Connectivity Index d as Similarity Measure and Correlation Parameter for Alkanes. Chem. Bull. Univ. Tech. (Timisoara) 1995, 40, 21-36
    • (1995) Chem. Bull. Univ. Tech. (Timisoara) , vol.40 , pp. 21-36
    • Ciubotariu, D.1    Medeleanu, M.2    Gogonea, V.3
  • 16
    • 85039477021 scopus 로고    scopus 로고
    • Quantitative Treatment of Organic Molecules. II. A New Topological Index Based on Distance Matrix
    • Ciubotariu, D.; Medeleanu, M.; Gogonea, V. Quantitative Treatment of Organic Molecules. II. A New Topological Index Based on Distance Matrix, Chem. Bull. "Politehnica" Univ. (Timisoara) 1996, 41, 19-24
    • (1996) Chem. Bull. "Politehnica" Univ. (Timisoara) , vol.41 , pp. 19-24
    • Ciubotariu, D.1    Medeleanu, M.2    Gogonea, V.3
  • 17
    • 0010723693 scopus 로고
    • Design of Topolofical Indices. Part 2. Distance Measure Connectivity Indices
    • Balaban, A.T.; Ciubotariu, D.; Invanciuc, O. Design of Topolofical Indices. Part 2. Distance Measure Connectivity Indices, Math. Chem. (MATCH) 1990, 25, 41-70
    • (1990) Math. Chem. (MATCH) , vol.25 , pp. 41-70
    • Balaban, A.T.1    Ciubotariu, D.2    Invanciuc, O.3
  • 19
    • 85039475681 scopus 로고
    • New Shape Descriptors for Quantitative Treatment of Steric Effects. 1. The Molecular van der Waals Volume
    • Ciubotariu, D.; Deretey, E.; Medeleanu, M.; Gogonea, V.; Iorga, I. New Shape Descriptors for Quantitative Treatment of Steric Effects. 1. The Molecular van der Waals Volume. Chem. Bull. PIT 1990, 35, 83-92
    • (1990) Chem. Bull. PIT , vol.35 , pp. 83-92
    • Ciubotariu, D.1    Deretey, E.2    Medeleanu, M.3    Gogonea, V.4    Iorga, I.5
  • 20
    • 0041834164 scopus 로고
    • Design of Topological Indices. Part 4. Reciprocical Distance Matrix, Related Local Vertex Invariants and Topological Indices
    • Ivanciuc, O.; Balaban, T.S.; Balaban, A.T. Design of Topological Indices. Part 4. Reciprocical Distance Matrix, Related Local Vertex Invariants and Topological Indices. J. Math. Chem. 1993, 12, 309-318
    • (1993) J. Math. Chem. , vol.12 , pp. 309-318
    • Ivanciuc, O.1    Balaban, T.S.2    Balaban, A.T.3
  • 21
    • 0002093313 scopus 로고
    • Comparative Study of Molecular Descriptors Derived from the Distance Matrix
    • Mihalić, Z.; Nikolić, S.; Trinajstić, N. Comparative Study of Molecular Descriptors Derived from the Distance Matrix, J. Chem. Inf. Comput. Sci. 1992, 32, 28-37
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 28-37
    • Mihalić, Z.1    Nikolić, S.2    Trinajstić, N.3
  • 22
  • 23
    • 0002044210 scopus 로고
    • Predicting Chemistry from Topology
    • Rouvray, D.H. Predicting Chemistry from Topology. Sci.Am. 1986, 254, 36-43
    • (1986) Sci.Am. , vol.254 , pp. 36-43
    • Rouvray, D.H.1
  • 24
    • 8544254107 scopus 로고
    • Structural Determination of Paraffin Boiling Points
    • Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 17-20
    • Wiener, H.1
  • 25
    • 33947441259 scopus 로고
    • Correlation of Heats of Isomerization and Differences in Heats of Vaporization of Isomers among the Paraffinic Hydrocarbons
    • Wiener, H. Correlation of Heats of Isomerization and Differences in Heats of Vaporization of Isomers among the Paraffinic Hydrocarbons. J. Am. Chem. Soc. 1947, 69, 2636-2638
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 2636-2638
    • Wiener, H.1
  • 26
    • 0003021395 scopus 로고
    • Prediction of Isomeric Differences in Paraffin Properties
    • Platt, J.R. Prediction of Isomeric Differences in Paraffin Properties. J. Phys. Chem. 1952, 56, 328-336
    • (1952) J. Phys. Chem. , vol.56 , pp. 328-336
    • Platt, J.R.1
  • 27
    • 9444296174 scopus 로고
    • Highly Discriminating Distance-Based Topological Index
    • Balaban, A.T. Highly Discriminating Distance-Based Topological Index. Chem. Phys. Lett. 1982, 80, 399-404
    • (1982) Chem. Phys. Lett. , vol.80 , pp. 399-404
    • Balaban, A.T.1
  • 28
    • 84961488478 scopus 로고
    • Topological Indices Based on Topological Distances in Molecular Graphs
    • Balaban, A.T. Topological Indices Based on Topological Distances in Molecular Graphs. Pure Appl. Chem. 1983, 55, 199-206
    • (1983) Pure Appl. Chem. , vol.55 , pp. 199-206
    • Balaban, A.T.1
  • 29
    • 0001219776 scopus 로고
    • Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons
    • Hosoya, H.; Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339
    • (1971) Bull. Chem. Soc. Jpn. , vol.44 , pp. 2332-2339
    • Hosoya, H.1
  • 30
    • 21144472376 scopus 로고
    • Benzenoid Graphs with Maximal Eigenvalues
    • Gutman, I.; Markovic, S. Benzenoid Graphs with Maximal Eigenvalues. J. Math. Chem. 1993, 13, 213-215
    • (1993) J. Math. Chem. , vol.13 , pp. 213-215
    • Gutman, I.1    Markovic, S.2
  • 33
  • 34
    • 8644280181 scopus 로고
    • On the Characterization of Molecular Branching
    • Randić, M. On the Characterization of Molecular Branching, J. Am. Chem. Soc. 1975, 97, 6609-6615
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
    • Randić, M.1
  • 35
    • 0016771380 scopus 로고
    • Molecular Connectivity. Part 1. Relation to Nonspecific Local Anesthetics
    • Kier, L.B.; Hall, L.H.; Murray, W.J.; Randić, M. Molecular Connectivity. Part 1. Relation to Nonspecific Local Anesthetics. J. Pharm. Sci. 1975, 64, 1971-1974
    • (1975) J. Pharm. Sci. , vol.64 , pp. 1971-1974
    • Kier, L.B.1    Hall, L.H.2    Murray, W.J.3    Randić, M.4
  • 37
    • 5244327798 scopus 로고
    • New Shape Descriptors for Quantitative Treatment of Steric Effects. II. The Molecular van der Waals Volume: Two Monte Carlo Algorithms
    • Ciubotariu, D.; Gogonea, V.; Iorga, I.; Deretey, E.; Medeleanu, M.; Muresan, S.; Bologa, C. New Shape Descriptors for Quantitative Treatment of Steric Effects. II. The Molecular van der Waals Volume: Two Monte Carlo Algorithms. Chem. Bull. Tech. (Timisoara) 1993, 38, 67-75
    • (1993) Chem. Bull. Tech. (Timisoara) , vol.38 , pp. 67-75
    • Ciubotariu, D.1    Gogonea, V.2    Iorga, I.3    Deretey, E.4    Medeleanu, M.5    Muresan, S.6    Bologa, C.7
  • 38
    • 0030045811 scopus 로고    scopus 로고
    • Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA
    • Muresan, S.; Sulea, T.; Ciubotariu, D.; Kurunczi, L.; Simon, Z. Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA. Quant. Struct.-Act. Relat. 1996, 15, 31-32
    • (1996) Quant. Struct.-Act. Relat. , vol.15 , pp. 31-32
    • Muresan, S.1    Sulea, T.2    Ciubotariu, D.3    Kurunczi, L.4    Simon, Z.5
  • 40
    • 20544433165 scopus 로고
    • Van der Waals Volumes and Radii
    • Bondi, A.J. van der Waals Volumes and Radii, J. Phys. Chem. 1964, 68, 441-451
    • (1964) J. Phys. Chem. , vol.68 , pp. 441-451
    • Bondi, A.J.1
  • 41
    • 0021757426 scopus 로고
    • Representation of Electron Densities. I. Sphere Fit to Total Electron Density Surfaces
    • Francl, M.M.; Hout, J.R.; Hehre, R.F. Representation of Electron Densities. I. Sphere Fit to Total Electron Density Surfaces. J. Am. Chem. Soc. 1984, 106, 563-570
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 563-570
    • Francl, M.M.1    Hout, J.R.2    Hehre, R.F.3
  • 43
    • 85039463293 scopus 로고    scopus 로고
    • Pearlmann, R.S. SAREA Program. QCPE Nr. 413, 1983
    • Pearlmann, R.S. SAREA Program. QCPE Nr. 413, 1983
  • 45
    • 84988141574 scopus 로고
    • Olson, E.C.; Christoffersen, R.E. (Eds.); ACS Symp. Ser.: Washington, DC
    • Cohen, C. In Computer Assisted Drug Design; Olson, E.C.; Christoffersen, R.E. (Eds.); ACS Symp. Ser.: Washington, DC, 1979; 112, pp. 371-382
    • (1979) Computer Assisted Drug Design , vol.112 , pp. 371-382
    • Cohen, C.1
  • 47
    • 0000810017 scopus 로고
    • Cross-Sectional Areas of Alkanoic Acids. A Comparative Study Applying Fractal Theory of Adsorption and Considerations of Molecular Shape
    • Mayer, A.Y.; Farin, D.; Avair, D. Cross-Sectional Areas of Alkanoic Acids. A Comparative Study Applying Fractal Theory of Adsorption and Considerations of Molecular Shape. J. Am. Chem. Soc. 1986, 108, 7897-7905
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 7897-7905
    • Mayer, A.Y.1    Farin, D.2    Avair, D.3
  • 48
    • 0003206802 scopus 로고
    • Topological Indices: Intercorrelations, Physical Meaning, Correlational Ability
    • Motoc, I.; Balaban, A.T. Topological Indices: Intercorrelations, Physical Meaning, Correlational Ability, Rev. Roum. Chim. 1981, 26, 305-306
    • (1981) Rev. Roum. Chim. , vol.26 , pp. 305-306
    • Motoc, I.1    Balaban, A.T.2


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