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Volumn 1, Issue , 2008, Pages 26-50

Representation of Molecular Structures -Overview

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EID: 84955716952     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527618279.ch3     Document Type: Chapter
Times cited : (4)

References (60)
  • 1
    • 1842626637 scopus 로고    scopus 로고
    • Structure Representation and Search
    • P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, P. R. Shreiner (Eds.)
    • J. M. Barnard "Structure Representation and Search", in: P. von R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, P. R. Shreiner (Eds.), Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, 4, 2818-2826.
    • (1998) Encyclopedia of Computational Chemistry, Wiley, Chichester , vol.4 , pp. 2818-2826
    • Barnard, J.M.1
  • 5
    • 0033421846 scopus 로고    scopus 로고
    • Structure diagram generation, in Reviews
    • Computational Chemistry, K. B. Lipkowitz, D. B. Boyd (Eds.)
    • H. Helson, Structure diagram generation, in Reviews in Computational Chemistry, K. B. Lipkowitz, D. B. Boyd (Eds.), Wiley-VCH, New York, 1999, 313-397
    • (1999) Wiley-VCH, New York , pp. 313-397
    • Helson, H.1
  • 6
    • 33847085408 scopus 로고
    • Graphical representation of chemical structures in Chemical Abstracts Service publications
    • A. L. Goodson, Graphical representation of chemical structures in Chemical Abstracts Service publications, J. Chem. Inf. Comput. Sci. 1980, 20, 212-217.
    • (1980) J. Chem. Inf. Comput. Sci , vol.20 , pp. 212-217
    • Goodson, A.L.1
  • 7
    • 0141900828 scopus 로고
    • Kekulé: OCR - Optical Chemical (Structure) Recognition
    • J. R. McDaniel, J. R. Balmuth, Kekulé: OCR - Optical Chemical (Structure) Recognition, J. Chem. Inf. Comput. Sci., 1992, 32, 373-378.
    • (1992) J. Chem. Inf. Comput. Sci , vol.32 , pp. 373-378
    • McDaniel, J.R.1    Balmuth, J.R.2
  • 9
    • 84955635527 scopus 로고
    • The development of modem chemical nomenclature
    • V. N. Piottukh-Peletsky, V. A. Scorobogatov, The development of modem chemical nomenclature, Chem. Int. 1987, 9 (4), 139-142.
    • (1987) Chem. Int , vol.9 , Issue.4 , pp. 139-142
    • Piottukh-Peletsky, V.N.1    Scorobogatov, V.A.2
  • 10
    • 55249125794 scopus 로고
    • Online implementation of the CA Search and the CAS registry nomenclature files
    • M. V. Callahan, P. F. Rusch, Online implementation of the CA Search and the CAS registry nomenclature files, Online Review 1981, 5, 377-393.
    • (1981) Online Review , vol.5 , pp. 377-393
    • Callahan, M.V.1    Rusch, P.F.2
  • 13
    • 0005918929 scopus 로고
    • Historic development of chemical notations
    • W. J. Wiswesser, Historic development of chemical notations, J. Chem. Inf. Comput. Sci. 1985, 25, 258-263.
    • (1985) J. Chem. Inf. Comput. Sci , vol.25 , pp. 258-263
    • Wiswesser, W.J.1
  • 14
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • D. Weininger, 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
  • 16
    • 84955754215 scopus 로고
    • W. A. Warr (Ed.), Chemical Structure Information: Interfaces, Communication and Standards. ACS Symposium Series No 400, American Chemical Society, Washington
    • J. M. Barnard, C. J. Jochum, S. M. Welford, ROSDAL: A universal structure/substructure representation for PC-host communication, in W. A. Warr (Ed.), Chemical Structure Information: Interfaces, Communication and Standards. ACS Symposium Series No 400, American Chemical Society, Washington, 1989, 76-81.
    • (1989) ROSDAL: A universal structure/substructure representation for PC-host communication , pp. 76-81
    • Barnard, J.M.1    Jochum, C.J.2    Welford, S.M.3
  • 17
    • 0343869724 scopus 로고    scopus 로고
    • Sybyl Line Notation (SLN): A versatile language for chemical structure representation
    • S. Ash, M. A. Cline, R. W. Homer, T. Hurst, C. B. Smith, Sybyl Line Notation (SLN): a versatile language for chemical structure representation, J. Chem. Inf. Comput. Sci. 1997, 37, 71-79.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 71-79
    • Ash, S.1    Cline, M.A.2    Homer, R.W.3    Hurst, T.4    Smith, C.B.5
  • 19
    • 33845378719 scopus 로고
    • Applications of graph theory in chemistry
    • A. T. Balaban, Applications of graph theory in chemistry, J. Chem. Inf. Comput. Sci. 1985, 25, 334-343.
    • (1985) J. Chem. Inf. Comput. Sci , vol.25 , pp. 334-343
    • Balaban, A.T.1
  • 21
    • 0043215155 scopus 로고
    • The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP)
    • L. Spialter, The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP), J. Chem. Doc., 1964, 4, 261-269.
    • (1964) J. Chem. Doc , vol.4 , pp. 261-269
    • Spialter, L.1
  • 22
    • 0002710043 scopus 로고
    • An algebraic model of constitutional chemistry as a basis for chemical computer programs
    • J. Dugundji, I. Ugi, An algebraic model of constitutional chemistry as a basis for chemical computer programs, Topics Curr. Chem., 1973, 39, 19-64.
    • (1973) Topics Curr. Chem , vol.39 , pp. 19-64
    • Dugundji, J.1    Ugi, I.2
  • 23
    • 0018366126 scopus 로고
    • A representation of pi-systems for efficient computer manipulation
    • J. Gasteiger, A representation of pi-systems for efficient computer manipulation, J. Chem. Inf. Comput. Sci. 1979, 19, 111-115.
    • (1979) J. Chem. Inf. Comput. Sci , vol.19 , pp. 111-115
    • Gasteiger, J.1
  • 24
    • 0001296548 scopus 로고    scopus 로고
    • Overcoming the limitations of a connection table description: A universal representation of chemical species
    • S. Bauerschmidt, J. Gasteiger, Overcoming the limitations of a connection table description: a universal representation of chemical species, J. Chem. Inf. Comput. Sci., 1997, 37, 705-714.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 705-714
    • Bauerschmidt, S.1    Gasteiger, J.2
  • 26
    • 84955725733 scopus 로고    scopus 로고
    • MDL CTfile formats
    • MDL CTfile formats, http://www.mdli. com/downloads/ctfile/ctfile_subs.html
  • 28
    • 84955710966 scopus 로고    scopus 로고
    • PDB Format Description
    • PDB Format Description, http:// www.rcsb.org/pdb/docs/format/ pdbguide2.2/guide2.2_frame.html
  • 29
    • 0001529603 scopus 로고
    • The Crystallographic Information File (CIF): A new standard archive file for crystallography
    • S. R. Hall, F. H. Allen, I. D. Brown, The Crystallographic Information File (CIF): a new standard archive file for crystallography, Acta Crystallogr. 1991, A47, 655-685.
    • (1991) Acta Crystallogr , vol.47 A , pp. 655-685
    • Hall, S.R.1    Allen, F.H.2    Brown, I.D.3
  • 30
    • 33845801413 scopus 로고    scopus 로고
    • Macromolecular Crystallographic Information File
    • Macromolecular Crystallographic Information File, http://www.iucr.org/ iucr-top/cif/mmcif/ndb/
  • 31
    • 0343290667 scopus 로고
    • The Molecular Information File (MIF): Core specifications of a new standard format for chemical data
    • F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall, The Molecular Information File (MIF): Core specifications of a new standard format for chemical data, J. Chem. Inf. Comput. Sci. 1995, 35, 412-427.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 412-427
    • Allen, F.H.1    Barnard, J.M.2    Cook, A.P.F.3    Hall, S.R.4
  • 32
    • 0000554921 scopus 로고    scopus 로고
    • Chemical markup Language and XML Part I. Basic principles
    • P. murray-rust, H. S. rzepa, Chemical markup Language and XML Part I. Basic principles, J. Chem. Inf. Comp. Sci., 1999, 39, 928.
    • (1999) J. Chem. Inf. Comp. Sci , vol.39 , pp. 928
    • Murray-Rust, P.1    Rzepa, H.S.2
  • 33
    • 0035470282 scopus 로고    scopus 로고
    • Chemical Markup, XML and the World-Wide Web. Part II: Information Objects and the CMLDOM
    • P. murray-rust, H. S. rzepa, Chemical Markup, XML and the World-Wide Web. Part II: Information Objects and the CMLDOM, J. Chem. Inf. Comp. Sci., 2001, 41, 1113-1123.
    • (2001) J. Chem. Inf. Comp. Sci , vol.41 , pp. 1113-1123
    • Murray-Rust, P.1    Rzepa, H.S.2
  • 34
    • 0035470297 scopus 로고    scopus 로고
    • Chemical Markup, XML and the World-Wide Web. Part III: Towards a signed semantic Chemical Web of Trust
    • G. Gkoutos, P. Murray-Rust, H. S. Rzepa, M. Wright, Chemical Markup, XML and the World-Wide Web. Part III: Towards a signed semantic Chemical Web of Trust, J. Chem. Inf. Comp. Sci., 2001, 41, 1124-1130.
    • (2001) J. Chem. Inf. Comp. Sci , vol.41 , pp. 1124-1130
    • Gkoutos, G.1    Murray-Rust, P.2    Rzepa, H.S.3    Wright, M.4
  • 35
    • 33846320672 scopus 로고    scopus 로고
    • Chemical Markup Language
    • (definitive web site)
    • Chemical Markup Language (definitive web site). http://www.xml-cml.org/
  • 36
    • 84955737424 scopus 로고    scopus 로고
    • Chemical Exchange
    • Chemical Exchange. http://www.cgl. ucsf.edu/cex/
  • 37
    • 84982501138 scopus 로고
    • Chemical Structures at the Desktop: Integrating Drawing Tools with OnLine Registry Files
    • J. L. Baumgras, A. E. Rogers, Chemical Structures at the Desktop: Integrating Drawing Tools with OnLine Registry Files, J. Am. Soc. Inf. Sci. 1995, 46, 623-631.
    • (1995) J. Am. Soc. Inf. Sci , vol.46 , pp. 623-631
    • Baumgras, J.L.1    Rogers, A.E.2
  • 38
    • 84955722139 scopus 로고    scopus 로고
    • The Chemical MIME Home Page
    • The Chemical MIME Home Page. http://www.ch.ic.ac.uk/chemime/
  • 39
    • 84955745712 scopus 로고    scopus 로고
    • IUPAC Chemical Identifier Project
    • IUPAC Chemical Identifier Project. http://www.iupac.org/projects/2000/ 2000-025-l-800.html
  • 40
    • 84986533812 scopus 로고
    • Hash codes for the identification and classification of molecular structure elements
    • W. D. Ihlenfeldt, J. Gasteiger, Hash codes for the identification and classification of molecular structure elements, J. Comput. Chem., 1994, 15, 793-813.
    • (1994) J. Comput. Chem , vol.15 , pp. 793-813
    • Ihlenfeldt, W.D.1    Gasteiger, J.2
  • 44
    • 0037582671 scopus 로고
    • The Chemical Abstracts registry system. VII. Tautomerism and alternating bonds
    • J. Mockus, R. E. Stobaugh, The Chemical Abstracts registry system. VII. Tautomerism and alternating bonds, J. Chem. Inf. Comput. Sci. 1980, 20, 18-22.
    • (1980) J. Chem. Inf. Comput. Sci , vol.20 , pp. 18-22
    • Mockus, J.1    Stobaugh, R.E.2
  • 46
    • 0003000459 scopus 로고    scopus 로고
    • Computer Representation and Manipulation of Combinatorial Libraries
    • J. M. Barnard, G. M. Downs, Computer Representation and Manipulation of Combinatorial Libraries. Perspectives in Drug Discovery and Design 1997, 7/8, 13-30.
    • (1997) Perspectives in Drug Discovery and Design , vol.7-8 , pp. 13-30
    • Barnard, J.M.1    Downs, G.M.2
  • 47
    • 0019602033 scopus 로고
    • Computer storage and retrieval of generic chemical structures in patents. 2. GENSAL, a formal language for description of generic chemical structures
    • J. M. Barnard, M. F. Lynch, S. M. Welford, Computer storage and retrieval of generic chemical structures in patents. 2. GENSAL, a formal language for description of generic chemical structures, J. Chem. Inf. Comput. Sci. 1981, 21, 151-161.
    • (1981) J. Chem. Inf. Comput. Sci , vol.21 , pp. 151-161
    • Barnard, J.M.1    Lynch, M.F.2    Welford, S.M.3
  • 48
    • 0039810209 scopus 로고
    • Automatic translation of GENSAL representation of Markush structures into GREMAS fragment codes at IDC
    • W. A. Warr (Ed.), Springer, Berlin
    • G. Stiegler, B. Maier, H. Lenz, Automatic translation of GENSAL representation of Markush structures into GREMAS fragment codes at IDC, in: W. A. Warr (Ed.), Chemical Structures 2, Springer, Berlin, 1993, 105-114.
    • (1993) Chemical Structures , vol.2 , pp. 105-114
    • Stiegler, G.1    Maier, B.2    Lenz, H.3
  • 49
    • 0003308895 scopus 로고
    • The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts
    • W. Fisanick, The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts, J. Chem. Inf. Comput. Sci., 1990, 30, 145-154.
    • (1990) J. Chem. Inf. Comput. Sci , vol.30 , pp. 145-154
    • Fisanick, W.1
  • 50
    • 0029395281 scopus 로고
    • CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures
    • M. Siani, D. Weininger, C. A. James, J. M. Blaney, CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures, J. Chem. Inf. Comput. Sci., 1995, 35, 1026-1033.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 1026-1033
    • Siani, M.1    Weininger, D.2    James, C.A.3    Blaney, J.M.4
  • 51
    • 0020167862 scopus 로고
    • Computer storage and retrieval of generic chemical structures in patents. 4. An extended connection table representation for generic structures
    • J. M. Barnard, M. F. Lynch, S. M. Welford, Computer storage and retrieval of generic chemical structures in patents. 4. An extended connection table representation for generic structures, J. Chem. Inf. Comput. Sci., 1982, 22, 160-164.
    • (1982) J. Chem. Inf. Comput. Sci , vol.22 , pp. 160-164
    • Barnard, J.M.1    Lynch, M.F.2    Welford, S.M.3
  • 52
    • 0034351499 scopus 로고    scopus 로고
    • Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
    • J. M. Barnard, G. M. Downs, A. von Scholley-Pfab, R. D. Brown, Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries, J. Mol. Graph. Modelling, 2000, 18, 452-463.
    • (2000) J. Mol. Graph. Modelling , vol.18 , pp. 452-463
    • Barnard, J.M.1    Downs, G.M.2    von Scholley-Pfab, A.3    Brown, R.D.4
  • 53
    • 0007299340 scopus 로고    scopus 로고
    • Handling Genericity in Chemical Structures Using the Markush Dare Software
    • P. Benichou, C. Klimczak, P. Borne, Handling Genericity in Chemical Structures Using the Markush Dare Software, J. Chem. Inf. Comput. Sci., 1997, 37, 43-53.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 43-53
    • Benichou, P.1    Klimczak, C.2    Borne, P.3
  • 54
    • 0033217178 scopus 로고    scopus 로고
    • Implementation of a system for reagent selection, library enumeration, profiling and design
    • A. R. Leach, J. Bradshaw, D. V. Green, J. J. Delaney, Implementation of a system for reagent selection, library enumeration, profiling and design, J. Chem. Inf. Comput. Sci. 1999, 39, 1161-1172.
    • (1999) J. Chem. Inf. Comput. Sci , vol.39 , pp. 1161-1172
    • Leach, A.R.1    Bradshaw, J.2    Green, D.V.3    Delaney, J.J.4
  • 56
    • 84886758799 scopus 로고    scopus 로고
    • OpenBabel
    • OpenBabel. http://openbabel. sourceforge.net/
  • 57
    • 33749250824 scopus 로고    scopus 로고
    • Babel Version 1.6
    • P. Walters, M. Stahl, Babel Version 1.6. http://www.eyesopen.com/babel/
    • Walters, P.1    Stahl, M.2
  • 58
    • 5244335623 scopus 로고
    • AUTONOM: System for computer translation of structural diagrams into IUPAC compatible names. 1. General design
    • J. L. Wisniewski, AUTONOM: System for computer translation of structural diagrams into IUPAC compatible names. 1. General design, J. Chem. Inf. Comput. Sci., 1990, 30, 324-332.
    • (1990) J. Chem. Inf. Comput. Sci , vol.30 , pp. 324-332
    • Wisniewski, J.L.1
  • 59
    • 84955654172 scopus 로고
    • The conversion of Wiswesser Line Notation to CIS connection tables
    • University of Loughborough, 23 March 1982, Chemical Structure Association
    • M. Elder, The conversion of Wiswesser Line Notation to CIS connection tables. Proceedings of the CNA (UK) Seminar on Interconversion, University of Loughborough, 23 March 1982, Chemical Structure Association (1982), 50-68.
    • (1982) Proceedings of the CNA (UK) Seminar on Interconversion , pp. 50-68
    • Elder, M.1
  • 60
    • 77950093064 scopus 로고
    • Special-application software for chemical structures
    • D. E. Meyer, W. A. Warr, R. A. Love (Eds.), American Chemical Society, Washington
    • D. E. Meyer, Special-application software for chemical structures, in D. E. Meyer, W. A. Warr, R. A. Love (Eds.), Chemical Structure Software for Personal Computers, American Chemical Society, Washington, 1988, 73-81.
    • (1988) Chemical Structure Software for Personal Computers , pp. 73-81
    • Meyer, D.E.1


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