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Volumn 22, Issue 6, 1998, Pages 747-763

Optimization in product design with properties correlated with topological indices

Author keywords

MILP; Product design; Topological indices

Indexed keywords


EID: 0000735985     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0098-1354(97)00257-3     Document Type: Article
Times cited : (62)

References (51)
  • 2
    • 84986469602 scopus 로고
    • A fast algorithm for calculation of the distance matrix of a molecule
    • Bersohn, M. (1983) A fast algorithm for calculation of the distance matrix of a molecule. Journal of Computational Chemistry 4, 110.
    • (1983) Journal of Computational Chemistry , vol.4 , pp. 110
    • Bersohn, M.1
  • 4
  • 6
    • 0030210520 scopus 로고    scopus 로고
    • Designing Environmentally Safe Refrigerants Using Mathematical Programming
    • Duvedi, A.P. and Achenie, L.E.K. (1996) Designing Environmentally Safe Refrigerants Using Mathematical Programming. Chemical Engineering Science 51, 3727.
    • (1996) Chemical Engineering Science , vol.51 , pp. 3727
    • Duvedi, A.P.1    Achenie, L.E.K.2
  • 8
    • 0026219330 scopus 로고
    • A group contribution approach to computer-aided molecular design
    • Gani, R., Nielsen, B. and Fredenslund, A. (1991) A group contribution approach to computer-aided molecular design. AIChE Journal 37, 1318.
    • (1991) AIChE Journal , vol.37 , pp. 1318
    • Gani, R.1    Nielsen, B.2    Fredenslund, A.3
  • 9
    • 0016619730 scopus 로고
    • Improved linear integer programming formulations of nonlinear integer problems
    • Glover, F. (1975) Improved linear integer programming formulations of nonlinear integer problems. Management Science 22, 455.
    • (1975) Management Science , vol.22 , pp. 455
    • Glover, F.1
  • 10
    • 0001746237 scopus 로고
    • General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR
    • Gordeeva, E.V., Molchanova, M.S. and Zefirov, N.S. (1990) General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR. Tetrahedron Computer Methodology 3, 389.
    • (1990) Tetrahedron Computer Methodology , vol.3 , pp. 389
    • Gordeeva, E.V.1    Molchanova, M.S.2    Zefirov, N.S.3
  • 11
    • 0001572481 scopus 로고
    • A new method for the calculation of the wiener number of acyclic molecules
    • Gutman, I. (1993) A new method for the calculation of the wiener number of acyclic molecules. Journal of Molecular Structure (Theochem) 285, 137.
    • (1993) Journal of Molecular Structure (Theochem) , vol.285 , pp. 137
    • Gutman, I.1
  • 12
    • 33751386067 scopus 로고
    • Design of molecules from quantitative structure-activity rela!tionship models 3. Role of higher order path counts: Path 3
    • Hall, L.H., Dailey, R.S. and Kier, L.B. (1993b) Design of molecules from quantitative structure-activity rela!tionship models 3. Role of higher order path counts: Path 3. Journal of Chemical Information and Computer Science 33, 598.
    • (1993) Journal of Chemical Information and Computer Science , vol.33 , pp. 598
    • Hall, L.H.1    Dailey, R.S.2    Kier, L.B.3
  • 13
    • 33751386081 scopus 로고
    • Quantitative structure-activity relationship models 2. Derivation and proof of information transfer relating equations
    • Hall, L.H, Kier, L.B. and Frazer, J.W. (1993a) Quantitative structure-activity relationship models 2. Derivation and proof of information transfer relating equations. Journal of Chemical Information and Computer Science 33, 148.
    • (1993) Journal of Chemical Information and Computer Science , vol.33 , pp. 148
    • Hall, L.H.1    Kier, L.B.2    Frazer, J.W.3
  • 14
    • 0003780715 scopus 로고
    • Addison-Wesley Series in Mathematics
    • Harary, F. (1972) Graph Theory. Addison-Wesley Series in Mathematics.
    • (1972) Graph Theory
    • Harary, F.1
  • 15
    • 0001219776 scopus 로고
    • Topological index. A newly proposed quantity charecterizing the topological nature of structural isomers of saturated hydrocarbons
    • Hosoya, H. (1971) Topological index. A newly proposed quantity charecterizing the topological nature of structural isomers of saturated hydrocarbons. Bulletin of Chemical Society of Japan 44, 2332.
    • (1971) Bulletin of Chemical Society of Japan , vol.44 , pp. 2332
    • Hosoya, H.1
  • 17
  • 18
    • 0017033395 scopus 로고
    • Molecular connectivity VII: Specific treatment of heteroatoms
    • Kier, L.B. and Hall, L.H. (1976) Molecular connectivity VII: specific treatment of heteroatoms. Journal of Pharmaceutical Sciences 65, 1806.
    • (1976) Journal of Pharmaceutical Sciences , vol.65 , pp. 1806
    • Kier, L.B.1    Hall, L.H.2
  • 20
    • 0000672441 scopus 로고
    • Quantitative structure-ativity relationship models 1. Information transfer between path and vertex degree counts
    • Kier, L.B., Hall, L.H. and Frazer, J.W. (1993) Quantitative structure-ativity relationship models 1. Information transfer between path and vertex degree counts. Journal of Chemical Information and Computer Science 33, 143.
    • (1993) Journal of Chemical Information and Computer Science , vol.33 , pp. 143
    • Kier, L.B.1    Hall, L.H.2    Frazer, J.W.3
  • 22
    • 0016771481 scopus 로고
    • Molecular connectivity. 4. Relationships to biological activities
    • Kier, L.B. and Murray, W.J. (1975) Molecular connectivity. 4. Relationships to biological activities. Journal of Medicinal Chemistry 18, 1272.
    • (1975) Journal of Medicinal Chemistry , vol.18 , pp. 1272
    • Kier, L.B.1    Murray, W.J.2
  • 24
    • 0030258068 scopus 로고    scopus 로고
    • Optimal computer-aided molecular design: A polymer design case study
    • Maranas, C.D. (1996) Optimal computer-aided molecular design: A polymer design case study. Industrial and Engineering Chemistry Research 35, 3403.
    • (1996) Industrial and Engineering Chemistry Research , vol.35 , pp. 3403
    • Maranas, C.D.1
  • 25
    • 0031142344 scopus 로고    scopus 로고
    • Optimal molecular design under property prediction uncertainty
    • Maranas, C.D. (1997a) Optimal molecular design under property prediction uncertainty. AIChE Journal 43(5), 1250.
    • (1997) AIChE Journal , vol.43 , Issue.5 , pp. 1250
    • Maranas, C.D.1
  • 26
    • 0000015603 scopus 로고    scopus 로고
    • Product and process design with molecular-level knowledge
    • Mavrovouniotis, M.L. (1996) Product and process design with molecular-level knowledge. AIChE Symposium Series 92, 133.
    • (1996) AIChE Symposium Series , vol.92 , pp. 133
    • Mavrovouniotis, M.L.1
  • 28
  • 31
    • 43949174858 scopus 로고
    • Computer aided molecular design: A novel method for optimal solvent selection
    • Odele, O. and Macchietto, S. (1993) Computer aided molecular design: A novel method for optimal solvent selection. Fluid Phase Equilibria 82, 47.
    • (1993) Fluid Phase Equilibria , vol.82 , pp. 47
    • Odele, O.1    Macchietto, S.2
  • 32
  • 33
  • 35
    • 0037920639 scopus 로고
    • Computer-aided molecular design: Applications in agrochemicals, materials, and pharmaceuticals
    • Reynolds, C.H., Holloway, M.K. and Cox, H.K. (1995) Computer-aided molecular design: Applications in agrochemicals, materials, and pharmaceuticals, ACS Symposium Series 589.
    • (1995) ACS Symposium Series , vol.589
    • Reynolds, C.H.1    Holloway, M.K.2    Cox, H.K.3
  • 37
    • 0023857009 scopus 로고
    • The computation of the distance matrix and the Wiener index for graphs of arbitrary complexity with weighted vertices and edges
    • Senn, P. (1988) The computation of the distance matrix and the Wiener index for graphs of arbitrary complexity with weighted vertices and edges. Computational Chemistry 12, 219.
    • (1988) Computational Chemistry , vol.12 , pp. 219
    • Senn, P.1
  • 42
    • 0043215155 scopus 로고
    • The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP)
    • Spialter, L. (1964) The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP). Journal of Chemical Documentation 4, 261.
    • (1964) Journal of Chemical Documentation , vol.4 , pp. 261
    • Spialter, L.1
  • 44
    • 0040382356 scopus 로고
    • The Kent State University Press
    • Trudeau, R.J. (1976) Dots and lines. The Kent State University Press.
    • (1976) Dots and Lines
    • Trudeau, R.J.1
  • 45
    • 0019301872 scopus 로고
    • Affinity and mobility of fungicidal dialkyl dithiolanylidenemalonates in rice plants
    • Uchida, M. (1980) Affinity and mobility of fungicidal dialkyl dithiolanylidenemalonates in rice plants. Pesticide Biochemistry and Physiology 14, 249.
    • (1980) Pesticide Biochemistry and Physiology , vol.14 , pp. 249
    • Uchida, M.1
  • 47
    • 8544254107 scopus 로고
    • Structural determination of paraffin boiling points
    • Wiener, H. (1947a) Structural determination of paraffin boiling points. Journal of American Chemical Society 69, 17.
    • (1947) Journal of American Chemical Society , vol.69 , pp. 17
    • Wiener, H.1
  • 48
    • 33947441259 scopus 로고
    • Correlation of heats of isomerization, and differences in heats of vaporization of isomers, among the paraffin hydrocarbons
    • Wiener, H. (1947b) Correlation of heats of isomerization, and differences in heats of vaporization of isomers, among the paraffin hydrocarbons. Journal of American Chemical Society 69, 2636.
    • (1947) Journal of American Chemical Society , vol.69 , pp. 2636
    • Wiener, H.1
  • 49
    • 36849142106 scopus 로고
    • Influence of interatomic forces on paraffin properties
    • Wiener, H. (1947c) Influence of interatomic forces on paraffin properties. Journal of Chemical Physics 15, 766.
    • (1947) Journal of Chemical Physics , vol.15 , pp. 766
    • Wiener, H.1
  • 50
    • 0000148076 scopus 로고
    • Vapor pressure-temperature relationships among the branched paraffin hydrocarbons
    • Wiener, H. (1948a) Vapor pressure-temperature relationships among the branched paraffin hydrocarbons. Journal of Physical Chemistry 52, 425.
    • (1948) Journal of Physical Chemistry , vol.52 , pp. 425
    • Wiener, H.1
  • 51
    • 0001004896 scopus 로고
    • Relation of the physical properties of the isomeric alkanes to molecular structure
    • Wiener, H. (1948b) Relation of the physical properties of the isomeric alkanes to molecular structure. Journal of Physical Chemistry 52, 1082.
    • (1948) Journal of Physical Chemistry , vol.52 , pp. 1082
    • Wiener, H.1


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