메뉴 건너뛰기




Volumn 41, Issue 3, 2001, Pages 650-656

A New Descriptor for Structure-Property and Structure-Activity Correlations

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

EID: 0035353648     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000116e     Document Type: Article
Times cited : (38)

References (29)
  • 1
    • 0022898183 scopus 로고
    • Strategies for computer modeling
    • Kohn, M. C. Strategies for computer modeling. Bull. Math. Biol. 1986, 48, 417-426.
    • (1986) Bull. Math. Biol. , vol.48 , pp. 417-426
    • Kohn, M.C.1
  • 2
    • 0000969438 scopus 로고
    • Predicting properties of molecules using graph invariants
    • Basak, S. C.; Niemi, G. J.; Veith, G. D. Predicting properties of molecules using graph invariants. J. Math. Chem. 1991, 7, 243-272.
    • (1991) J. Math. Chem. , vol.7 , pp. 243-272
    • Basak, S.C.1    Niemi, G.J.2    Veith, G.D.3
  • 4
    • 0035353661 scopus 로고    scopus 로고
    • On the interpretation of well-known topological indices
    • Randić, M.; Zupan, J. On the interpretation of well-known topological indices. J. Chem. Inf. Comput. Sci. 2001, 41, 550-560.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 550-560
    • Randić, M.1    Zupan, J.2
  • 5
    • 21144445955 scopus 로고
    • Wechselwirkung neutraler Atome und homopolare Bindung nach der Quantenmechanik
    • Heitler, W.; London, F. Wechselwirkung neutraler Atome und homopolare Bindung nach der Quantenmechanik. Zeit. Phys. 1927, 44, 455-472.
    • (1927) Zeit. Phys. , vol.44 , pp. 455-472
    • Heitler, W.1    London, F.2
  • 6
    • 0000989243 scopus 로고
    • Accurate adiabatic treatment of the ground state of the hydrogen molecule
    • Kolos, W.; Wolniewicz, L. J. Accurate adiabatic treatment of the ground state of the hydrogen molecule. J. Chem. Phys. 1964, 41, 3663-3673.
    • (1964) J. Chem. Phys. , vol.41 , pp. 3663-3673
    • Kolos, W.1    Wolniewicz, L.J.2
  • 7
    • 0033649914 scopus 로고    scopus 로고
    • Multiple regression analysis with optimal descriptors
    • Randić, M.; Basak, S. C. Multiple regression analysis with optimal descriptors. SAR QSAR Environ. Res. 2000, 11, 1-23.
    • (2000) SAR QSAR Environ. Res. , vol.11 , pp. 1-23
    • Randić, M.1    Basak, S.C.2
  • 8
    • 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
  • 9
    • 0035353675 scopus 로고    scopus 로고
    • f in QSAR: Toxicity of aliphatic ethers
    • f in QSAR: Toxicity of aliphatic ethers. J. Comput. Chem. 2001, 41, 614-618.
    • (2001) J. Comput. Chem. , vol.41 , pp. 614-618
    • Randić, M.1    Basak, S.C.2
  • 10
    • 84986432885 scopus 로고
    • Novel graph theoretical approach to heteroatom in quantitative structure-activity relationship
    • Randić, M. Novel graph theoretical approach to heteroatom in quantitative structure-activity relationship, Chemometrics Intel. Lab. Syst. 1991, 12, 970-980.
    • (1991) Chemometrics Intel. Lab. Syst. , vol.12 , pp. 970-980
    • Randić, M.1
  • 11
    • 84986432885 scopus 로고
    • On computation of optimal parameters for multivariate analysis of structure-property relationship
    • Randić, M. On computation of optimal parameters for multivariate analysis of structure-property relationship. J. Comput. Chem. 1991, 12, 70-980.
    • (1991) J. Comput. Chem. , vol.12 , pp. 70-980
    • Randić, M.1
  • 12
    • 0031524231 scopus 로고    scopus 로고
    • On molecular branching
    • Randić, M. On molecular branching. Acta Chim. Slov. 1997, 44, 57- 77.
    • (1997) Acta Chim. Slov. , vol.44 , pp. 57-77
    • Randić, M.1
  • 15
    • 0032275881 scopus 로고    scopus 로고
    • On structural ordering and branching of acyclic saturated hydrocarbons
    • Randić, M. On structural ordering and branching of acyclic saturated hydrocarbons. J. Math. Chem. 24, 345-358.
    • J. Math. Chem. , vol.24 , pp. 345-358
    • Randić, M.1
  • 17
    • 0001267628 scopus 로고    scopus 로고
    • Linear combinations of path numbers as molecular descriptors
    • Randić, M. Linear combinations of path numbers as molecular descriptors. New J. Chem. 1997, 21, 945-951.
    • (1997) New J. Chem. , vol.21 , pp. 945-951
    • Randić, M.1
  • 18
    • 0001274155 scopus 로고    scopus 로고
    • On characterization of CC double bond in alkenes
    • Randić, M.; Pompe, M. On characterization of CC double bond in alkenes. SAR QSAR Environ. Res. 1999, 10, 451-471.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 451-471
    • Randić, M.1    Pompe, M.2
  • 19
    • 0001760991 scopus 로고    scopus 로고
    • Optimal molecular descriptors based on weighted path numbers
    • Randić, M.; Basak, S. C. Optimal molecular descriptors based on weighted path numbers. J. Chem. Inf. Comput. Sci. 1999, 39, 261- 266.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 261-266
    • Randić, M.1    Basak, S.C.2
  • 20
    • 0035353665 scopus 로고    scopus 로고
    • The variable molecular descriptors based on distance related matrices
    • Randić, M.; Pompe, M. The variable molecular descriptors based on distance related matrices. J. Chem. Inf. Comput. Sci. 2001, 41, 575- 581.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 575-581
    • Randić, M.1    Pompe, M.2
  • 21
    • 0009995435 scopus 로고    scopus 로고
    • Variable molecular descriptors
    • Sinha, D. K., Basak, S. C., Mohanty, R. K., Busamallick, I. N., Eds.; Visva-Bharati University Press: Santiniketan, India, In press
    • Randić, M.; Basak, S. C. Variable molecular descriptors. In Some Aspects of Mathematical Chemistry; Sinha, D. K., Basak, S. C., Mohanty, R. K., Busamallick, I. N., Eds.; Visva-Bharati University Press: Santiniketan, India, In press.
    • Some Aspects of Mathematical Chemistry
    • Randić, M.1    Basak, S.C.2
  • 22
    • 0000047889 scopus 로고
    • Influence of neighbor bonds on additive bond properties in paraffins
    • Platt, I. R. Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 1947, 15, 419.
    • (1947) J. Chem. Phys. , vol.15 , pp. 419
    • Platt, I.R.1
  • 23
    • 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
  • 24
    • 0000678442 scopus 로고
    • Graph theoretical ordering of structures as a basis for systematic searches for regularities in molecular data
    • Randić, M.; Wilkins, C. L. Graph theoretical ordering of structures as a basis for systematic searches for regularities in molecular data. J. Chem. Phys. 1979, 83, 1525-1540.
    • (1979) J. Chem. Phys. , vol.83 , pp. 1525-1540
    • Randić, M.1    Wilkins, C.L.2
  • 25
    • 0002194019 scopus 로고
    • On structural origin of chromatographic retention data
    • Randić, M. On structural origin of chromatographic retention data. J. Chromatogr. 1978, 161, 1-14.
    • (1978) J. Chromatogr. , vol.161 , pp. 1-14
    • Randić, M.1
  • 27
    • 0000026339 scopus 로고    scopus 로고
    • Orthogonal molecular descriptors
    • Randić, M. Orthogonal molecular descriptors. New J. Chem. 15, 517- 525.
    • New J. Chem. , vol.15 , pp. 517-525
    • Randić, M.1
  • 28
    • 0001239360 scopus 로고
    • Resolution of ambiguities in structure-property studies by use of orthogonal descriptors
    • Randić, M. Resolution of ambiguities in structure-property studies by use of orthogonal descriptors. J. Chem. Inf. Comput. Sci. 1991, 31, 311-320.
    • (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 311-320
    • Randić, M.1
  • 29
    • 5344262585 scopus 로고
    • Bagal, U. A. Molecular structure - Property relationship
    • Seybold, P. G.; May, M.; Bagal, U. A. Molecular structure - Property relationship. J. Chem. Educ. 1987, 64, 575-581.
    • (1987) J. Chem. Educ. , vol.64 , pp. 575-581
    • Seybold, P.G.1    May, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.