메뉴 건너뛰기




Volumn 34, Issue 5, 1994, Pages 1204-1218

Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; COMPUTER AIDED ANALYSIS; GAS CHROMATOGRAPHY; GEOCHEMISTRY; MASS SPECTROMETRY; MATERIALS SCIENCE; MATHEMATICAL MODELS; PYROLYSIS; RANDOM PROCESSES; X RAY ANALYSIS;

EID: 0028495062     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci00021a031     Document Type: Article
Times cited : (84)

References (70)
  • 1
    • 85019709317 scopus 로고
    • Basic Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • Feller, D.; Davidson, E. R. Basic Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1990; Vol. 1, pp 1-44.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 1-44
    • Feller, D.1    Davidson, E.R.2
  • 2
    • 85050528342 scopus 로고
    • Semiempirical Molecular Orbital Methods
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • Stewart, J. J. P. Semiempirical Molecular Orbital Methods. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1990; Vol. I, pp 45-82.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 45-82
    • Stewart, J.J.P.1
  • 3
    • 0004151408 scopus 로고
    • ACS Monograph 177; American Chemical Societty: Washington, DC
    • Burkert, U.; Allinger, N. L. Molecular Mechanics; ACS Monograph 177; American Chemical Societty: Washington, DC, 1982
    • (1982) Molecular Mechanics
    • Burkert, U.1    Allinger, N.L.2
  • 4
    • 0002015005 scopus 로고
    • A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • Leach, A. R. A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1990; Vol. 2, pp 1-56.
    • (1990) Reviews in Computational Chemistry , vol.2 , pp. 1-56
    • Leach, A.R.1
  • 5
    • 0001536737 scopus 로고
    • Conformational Searching Methods for Small Molecules. II. Genetic Algorithm Approach
    • Judson, R. S.; Jaeger, E. P.; Treasurywala, A. M.; Peterson, M. L. Conformational Searching Methods for Small Molecules. II. Genetic Algorithm Approach. J. Comput. Chem. 1993, 14, 1407-1414
    • (1993) J. Comput. Chem. , vol.14 , pp. 1407-1414
    • Judson, R.S.1    Jaeger, E.P.2    Treasurywala, A.M.3    Peterson, M.L.4
  • 6
    • 0021002595 scopus 로고
    • Toplogical and Conformational Structure and Macroscopic Behavior of Lignin
    • Gravitis, J.; Erins, P. J. Toplogical and Conformational Structure and Macroscopic Behavior of Lignin. Appl. Polym. Sci.: Appl. Polym. Symp. 1983, 37, 421
    • (1983) Appl. Polym. Sci.: Appl. Polym. Symp. , vol.37 , pp. 421
    • Gravitis, J.1    Erins, P.2
  • 7
    • 0012359406 scopus 로고
    • Application of Computational Methods to the Chemistry of Lignin
    • Glasser, W. G., Sarkanen, S., Eds.; ACS Symposium Series 397, Washington, DC
    • Elder, T. Application of Computational Methods to the Chemistry of Lignin. In Lignin Properties and Materials; Glasser, W. G., Sarkanen, S., Eds.; ACS Symposium Series 397, Washington, DC, 1989; pp 262.
    • (1989) Lignin Properties and Materials , pp. 262
    • Elder, T.1
  • 8
    • 0042114748 scopus 로고
    • Molecular Simulations of Lignin Oligomers
    • Glasser, W. G., Hatakoyama. H., Eds.; ACS Symposium Series 489: Washington, DC
    • Elder, T. Molecular Simulations of Lignin Oligomers. In Viscoelasticity of Biomaterials; Glasser, W. G., Hatakoyama. H., Eds.; ACS Symposium Series 489: Washington, DC, 1992; pp 370
    • (1992) Viscoelasticity of Biomaterials , pp. 370
    • Elder, T.1
  • 9
    • 85021600777 scopus 로고
    • Modeling of Coal Structure using Computer-Aided Molecular Design
    • Schobert, H. H., Bartle, K. D., Eds.; ACS Symposium Series 461, American Chemical Society: Washington, DC
    • Carlson, G. A.; Granoff, B. Modeling of Coal Structure using Computer-Aided Molecular Design. In Coal Science II; Schobert, H. H., Bartle, K. D., Eds.; ACS Symposium Series 461, American Chemical Society: Washington, DC, 1991; pp 159.
    • (1991) Coal Science II , pp. 159
    • Carlson, G.A.1    Granoff, B.2
  • 10
    • 0026954701 scopus 로고
    • Computer Simulation of the Molecular Structure of Bituminous Coal
    • Carlson, G. A. Computer Simulation of the Molecular Structure of Bituminous Coal. Energy Fuels 1992, 6, 771
    • (1992) Energy Fuels , vol.6 , pp. 771
    • Carlson, G.A.1
  • 11
    • 0027593307 scopus 로고
    • CAMD Study of Coal Molecules. 1. Estimation of Physical Density of Coal Molecules
    • Nakamura, K.; Murata, S.; Nomura, M. CAMD Study of Coal Molecules. 1. Estimation of Physical Density of Coal Molecules. Energy & Fuels 1993, 7, 347-350.
    • (1993) Energy & Fuels , vol.7 , pp. 347-350
    • Nakamura, K.1    Murata, S.2    Nomura, M.3
  • 12
    • 0027626707 scopus 로고
    • CAMD Study of Coal Model Molecules. 2. Density Simulation for Four Japanese Coals
    • Murata, S.; Nomura, M.; Nakamura, K.; Kumagai, H.; Sanada, Y. CAMD Study of Coal Model Molecules. 2. Density Simulation for Four Japanese Coals. Energy & Fuels 1993, 7, 469-472
    • (1993) Energy & Fuels , vol.7 , pp. 469-472
    • Murata, S.1    Nomura, M.2    Nakamura, K.3    Kumagai, H.4    Sanada, Y.5
  • 13
    • 0008860471 scopus 로고
    • Molecular Dynamics of Amorphous Silica at Very High Pressures (135 GPa): Thermodynamics and Extraction of Structures Through Analysis of Voronoi Polyhedra
    • Rustad, J. R.; Yuen, D. A.; Spera, F. J. Molecular Dynamics of Amorphous Silica at Very High Pressures (135 GPa): Thermodynamics and Extraction of Structures Through Analysis of Voronoi Polyhedra. Phys. Rev. B 1991, 44, 2108-2121.
    • (1991) Phys. Rev. B , vol.44 , pp. 2108-2121
    • Rustad, J.R.1    Yuen, D.A.2    Spera, F.J.3
  • 15
    • 4243064911 scopus 로고
    • Lignin-Past, Present and Future
    • Adler, E. Lignin-Past, Present and Future. Wood Sci. Technol. 1977, 11, 169
    • (1977) Wood Sci. Technol. , vol.11 , pp. 169
    • Adler, E.1
  • 16
    • 0001866043 scopus 로고
    • Evaluation of Lignin's Structure by Experimental and Computer Simulations Techniques
    • Glasser, W. G.; Glasser, H. R. Evaluation of Lignin's Structure by Experimental and Computer Simulations Techniques. Pap. Puu 1981, 63, 71.
    • (1981) Pap. Puu , vol.63 , pp. 71
    • Glasser, W.G.1    Glasser, H.R.2
  • 17
    • 0023206359 scopus 로고
    • Chemical Modelling of kerogens
    • Behar, F.; Vandenbroucke, M. Chemical Modelling of kerogens. Org. Geochem. 1987, 11, 15-24
    • (1987) Org. Geochem. , vol.11 , pp. 15-24
    • Behar, F.1    Vandenbroucke, M.2
  • 18
    • 0000124069 scopus 로고
    • The Distribution of Hydrogen in Coals and its Relation to Coal Structure
    • Given, P. H. The Distribution of Hydrogen in Coals and its Relation to Coal Structure. Fuel 1960, 39, 147
    • (1960) Fuel , Issue.39 , pp. 147
    • Given, P.H.1
  • 19
    • 0041722192 scopus 로고
    • Coal Structure and Thermal Decomposition
    • ACS Symposium Series American Chemical Society: Washington, DC
    • Solomon, P. R. Coal Structure and Thermal Decomposition. In New Approaches in Coal Chemistry; ACS Symposium Series No. 169; American Chemical Society: Washington, DC, 1981; 61
    • (1981) New Approaches in Coal Chemistry , Issue.169 , pp. 61
    • Solomon, P.R.1
  • 20
    • 0021494428 scopus 로고
    • From Col to Single-Stage and Two-Stage Products: A reactive Model of Coal Structure
    • Shinn, J. H. From Col to Single-Stage and Two-Stage Products: A reactive Model of Coal Structure. Fuel 1981, 63, 1187.
    • (1981) Fuel , vol.63 , pp. 1187
    • Shinn, J.H.1
  • 21
    • 0026953727 scopus 로고
    • A Structural Model for Lignin-Derived Vitrinite from High-Volatile Bituminous Coal (Coalified Wood)
    • Hatcher, P. G.; Faulon, J. L.; Wenzel, K. A.; Cody, G. D. A Structural Model for Lignin-Derived Vitrinite from High-Volatile Bituminous Coal (Coalified Wood). Energy Fuels 1992, 6, 813
    • (1992) Energy Fuels , vol.6 , pp. 813
    • Hatcher, P.G.1    Faulon, J.L.2    Wenzel, K.A.3    Cody, G.D.4
  • 22
    • 33947298489 scopus 로고
    • Applications of Artificial Intelligence for Chemical Inference. The number of Possible Organic Compounds. Acyclic Structures Containing C, H, O and N
    • Lederberg, J.; Sutherland, G. L.; Buchanan, B. G.; Feigenbaum, E. A.; Robertson, A. V.; Duffield, A. M.; Djerassi, C. Applications of Artificial Intelligence for Chemical Inference. The number of Possible Organic Compounds. Acyclic Structures Containing C, H, O and N. J. Am. Chem. Soc. 1969, 91, 11, 2973-2976
    • (1969) J. Am. Chem. Soc. , vol.91 , Issue.11 , pp. 2973-2976
    • Lederberg, J.1    Sutherland, G.L.2    Buchanan, B.G.3    Feigenbaum, E.A.4    Robertson, A.V.5    Duffield, A.M.6    Djerassi, C.7
  • 24
    • 33847801659 scopus 로고
    • Applications of Artificial Intelligence for Chemical Inference. XVII. An Approach to Computer-Assisted Elucidation of Molecular Structure
    • Carhart, R. E.; Smith, D. H.; Brown, H.; Djerassi, C. Applications of Artificial Intelligence for Chemical Inference. XVII. An Approach to Computer-Assisted Elucidation of Molecular Structure. J. Chem. Inf. Comput. Sci. 1975, 97, 20, 5755-5762.
    • (1975) J. Chem. Inf. Comput. Sci. , vol.97 , Issue.20 , pp. 5755-5762
    • Carhart, R.E.1    Smith, D.H.2    Brown, H.3    Djerassi, C.4
  • 25
    • 33847801659 scopus 로고
    • Application of Artificial Intelligence for Chemical Inference. 17. An Approach to Computer-Assisted Elucidation of Molecular Structure
    • Carhart, R. E.; Smith, D. H.; Brown, H.; Djerassi, C. Application of Artificial Intelligence for Chemical Inference. 17. An Approach to Computer-Assisted Elucidation of Molecular Structure J. Am. Chem. Soc. 1975, 97, 5755-5762
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 5755-5762
    • Carhart, R.E.1    Smith, D.H.2    Brown, H.3    Djerassi, C.4
  • 26
    • 0000212997 scopus 로고
    • GENOA: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures
    • Carhart, R. E.; Smith, D. H.; Gray, N.; Nourse, J. G.; Djerassi, C. GENOA: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures. J. Org. Chem. 1981, 46, 1708-1718.
    • (1981) J. Org. Chem. , vol.46 , pp. 1708-1718
    • Carhart, R.E.1    Smith, D.H.2    Gray, N.3    Nourse, J.G.4    Djerassi, C.5
  • 27
    • 0011987302 scopus 로고
    • The Dendral Project: Recent Advances in Computer-Assisted Structure Elucidation
    • Smith, D. H.; Gray, N. A. B.; Nourse, J. G.; Crandell, C. W. The Dendral Project: Recent Advances in Computer-Assisted Structure Elucidation. Anal. Chim. Acta 1981, 133, 471-497.
    • (1981) Anal. Chim. Acta , vol.133 , pp. 471-497
    • Smith, D.H.1    Gray, N.A.B.2    Nourse, J.G.3    Crandell, C.W.4
  • 28
    • 0016127536 scopus 로고
    • The connectivity Stack, a New Format for Representation of Organic Chemical Structures
    • Kudo, Y.; Sasaki, S. The connectivity Stack, a New Format for Representation of Organic Chemical Structures. J. Chem. Doc. 1974, 14, 200-202
    • (1974) J. Chem. Doc. , vol.14 , pp. 200-202
    • Kudo, Y.1    Sasaki, S.2
  • 29
    • 0016917334 scopus 로고
    • Principle for Exhaustive Enumeration Of Unique Structure Consistent with Structural Information
    • Kudo, Y.; Sasaki, S. Principle for Exhaustive Enumeration Of Unique Structure Consistent with Structural Information. J. Chem. Inf. Comput. Sci. 1975, 16, 43-49
    • (1975) J. Chem. Inf. Comput. Sci. , vol.16 , pp. 43-49
    • Kudo, Y.1    Sasaki, S.2
  • 31
    • 0021521697 scopus 로고
    • A Computer Program for Generation of Constitutionally Isomeric Structural Formulas
    • Abe, H.; Okuyama, T.; Fujiwara, I.; Sasaki, S. A Computer Program for Generation of Constitutionally Isomeric Structural Formulas. J. Chem. Inf. Comput. Sci. 1984, 24, 220-229
    • (1984) J. Chem. Inf. Comput. Sci. , vol.24 , pp. 220-229
    • Abe, H.1    Okuyama, T.2    Fujiwara, I.3    Sasaki, S.4
  • 32
    • 0040485540 scopus 로고
    • Structure Elucidation System Using Structural Information from Multisources: CHEMICS
    • Sasaki, S.; Kudo, Y. Structure Elucidation System Using Structural Information from Multisources: CHEMICS. J. Chem. Inf. Comput. Sci. 1985, 25, 252-257
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 252-257
    • Sasaki, S.1    Kudo, Y.2
  • 33
    • 0023964509 scopus 로고
    • Further Cevelopment of Structure Generation in the Automated Structure Elucidation System CHEMICS
    • Funatsu, K.; Miyabayaski, N.; Sasaki, S. Further Cevelopment of Structure Generation in the Automated Structure Elucidation System CHEMICS. J. Chem Inf. Comput. Sci. 1988, 28, 18-28
    • (1988) J. Chem Inf. Comput. Sci. , vol.28 , pp. 18-28
    • Funatsu, K.1    Miyabayaski, N.2    Sasaki, S.3
  • 34
    • 0142004548 scopus 로고
    • An Approach to Automated Partial Structure Expansion
    • Shelley, C. A.; Hays, T. R.; Munk, M. E.; Roman, R. V. An Approach to Automated Partial Structure Expansion. Anal. Chim. Acta 1978, 103, 121-132
    • (1978) Anal. Chim. Acta , vol.103 , pp. 121-132
    • Shelley, C.A.1    Hays, T.R.2    Munk, M.E.3    Roman, R.V.4
  • 35
    • 0001219165 scopus 로고
    • CASE, a Computer Model of the Structure Elucidation Process
    • Shelley, C. A.; Munk, M. E. CASE, a Computer Model of the Structure Elucidation Process. Anal. Chim. Acta 1981, 133, 507-516
    • (1981) Anal. Chim. Acta , vol.133 , pp. 507-516
    • Shelley, C.A.1    Munk, M.E.2
  • 36
    • 0023959919 scopus 로고
    • Automated Classification of Candidate Structures for Computer-Assisted Structure Elucidation
    • Lipkus, A. H.; Munk, M. E. Automated Classification of Candidate Structures for Computer-Assisted Structure Elucidation. J. Chem. Inf. Comput. Sci. 1988, 28, 9-18.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 9-18
    • Lipkus, A.H.1    Munk, M.E.2
  • 37
    • 0011992780 scopus 로고
    • Automatic structural elucidation by carbon-13 NMR: DARC-EPIOS method. Search for a discriminant chemical structure-displacement relationship
    • Ser. C
    • Dubois, J. E.; Carabedian, M.; Ancian, B. Automatic structural elucidation by carbon-13 NMR: DARC-EPIOS method. Search for a discriminant chemical structure-displacement relationship. C. R. Acad. Sci. Ser. C 1980, 290, 369-372.
    • (1980) C. R. Acad. Sci. , vol.290 , pp. 369-372
    • Dubois, J.E.1    Carabedian, M.2    Ancian, B.3
  • 38
    • 33750065863 scopus 로고
    • Automatic structural elucidation by carbon-13 NMR: DARC-EPIOS method. Description of progressive elucidation by ordered intersection of sub-structures
    • Ser. C
    • Dubois, J. E.; Carabedian, M.; Ancian, B. Automatic structural elucidation by carbon-13 NMR: DARC-EPIOS method. Description of progressive elucidation by ordered intersection of sub-structures. C. R. Acad. Sci. Ser. C 1980, 290, 383-386.
    • (1980) C. R. Acad. Sci. , vol.290 , pp. 383-386
    • Dubois, J.E.1    Carabedian, M.2    Ancian, B.3
  • 39
    • 26844454120 scopus 로고
    • Elucidation by Progressive Intersection of Ordered Substructures from Carbon-13 Nuclear Magnetic Resonance
    • Carabedian, M.; Dagane I.; Dubois, J. E. Elucidation by Progressive Intersection of Ordered Substructures from Carbon-13 Nuclear Magnetic Resonance. Anal. Chem. 1988, 60, 2186-2192
    • (1988) Anal. Chem. , vol.60 , pp. 2186-2192
    • Carabedian, M.1    Dagane, I.2    Dubois, J.E.3
  • 41
    • 0024010130 scopus 로고
    • Structure Generation by Reduction: A New Strategy for Computer-Assisted Structure Elucidation
    • Christie, B. D.; Munk, M. E. Structure Generation by Reduction: A New Strategy for Computer-Assisted Structure Elucidation. J. Chem. Inf. Comput. Sci. 1988, 28, 87-93
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 87-93
    • Christie, B.D.1    Munk, M.E.2
  • 42
    • 0142004546 scopus 로고
    • Structure Generation of Constitutional Isomers from Structural Fragments
    • Bohanec, S.; Zupan, J. Structure Generation of Constitutional Isomers from Structural Fragments. J. Chem. Inf. Comput. Sci. 1991, 31, 531-540
    • (1991) J. Chem. Inf. Comput. Sci. , vol.31 , pp. 531-540
    • Bohanec, S.1    Zupan, J.2
  • 43
    • 0028396153 scopus 로고
    • Computer-Assisted Structure Generation from a Gross Formula. 7. Graph Isomorphism: A Consequence of the Vertex Equivalence
    • Bangov, I. P.; Computer-Assisted Structure Generation from a Gross Formula. 7. Graph Isomorphism: A Consequence of the Vertex Equivalence. J. Chem. Inf. Comput. Sci. 1994, 34, 277-289
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 277-289
    • Bangov, I.P.1
  • 44
    • 0028425509 scopus 로고
    • Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed Compounds
    • Contreras, M. L.; Rozas, R.; Valdivias, R. Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed Compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 610-616
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 610-616
    • Contreras, M.L.1    Rozas, R.2    Valdivias, R.3
  • 45
    • 0027571488 scopus 로고
    • Graph Automorphism Perception Algorithms in Computer-Enhanced Structure Elucidation
    • Razinger, M.; Balasubramanian, K.; Munk, M. E. Graph Automorphism Perception Algorithms in Computer-Enhanced Structure Elucidation. J. Chem. Inf. Comput. Sci. 1993, 33, 197-201.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 197-201
    • Razinger, M.1    Balasubramanian, K.2    Munk, M.E.3
  • 46
    • 0008839994 scopus 로고
    • On Using Molecular Graph-Equivalent Classes for the Structure Eluciation of Large Molecules
    • Faulon, J. L. On Using Molecular Graph-Equivalent Classes for the Structure Eluciation of Large Molecules. J. Chem. Inf. Comput. Sci. 1992, 32, 338-348.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 338-348
    • Faulon, J.L.1
  • 48
    • 0027695271 scopus 로고
    • Statistical Model for Bituminous Coal: A Three-Dimensional Evaluation of Structural and Physical Properties Based on Computer-Generated Structures
    • Faulon, J. L.; Carlson, G. A.; Hatcher, P. G. Statistical Model for Bituminous Coal: A Three-Dimensional Evaluation of Structural and Physical Properties Based on Computer-Generated Structures. Energy Fuels 1993, 7, 1062-1072.
    • (1993) Energy Fuels , vol.7 , pp. 1062-1072
    • Faulon, J.L.1    Carlson, G.A.2    Hatcher, P.G.3
  • 49
    • 0028384356 scopus 로고
    • Correlation between microporosity and fractal dimension of bituminous coal based on computer-generated models
    • Faulon, J. L.; Mathews, J. P.; Carlson, G. A.; Hatcher, P. G. Correlation between microporosity and fractal dimension of bituminous coal based on computer-generated models. Energy Fuels 1994, 8, 408-414.
    • (1994) Energy Fuels , vol.8 , pp. 408-414
    • Faulon, J.L.1    Mathews, J.P.2    Carlson, G.A.3    Hatcher, P.G.4
  • 50
    • 0028386443 scopus 로고
    • Is there any order in the structure of Lignin?
    • Faulon, J. L.; Hatcher, P. G. Is there any order in the structure of Lignin? Energy Fuels 1994, 8, 402-407
    • (1994) Energy Fuels , vol.8 , pp. 402-407
    • Faulon, J.L.1    Hatcher, P.G.2
  • 52
    • 0000435382 scopus 로고
    • Laser Micropyrolisis Gas Chromatography/Mass Spectrometry of Coal
    • Greenwood, P. F.; Zhang, E.; Vastola, F. J.; Hatcher, P. G. Laser Micropyrolisis Gas Chromatography/Mass Spectrometry of Coal. Anal. Chem. 1993, 65, 1937-1946
    • (1993) Anal. Chem. , vol.65 , pp. 1937-1946
    • Greenwood, P.F.1    Zhang, E.2    Vastola, F.J.3    Hatcher, P.G.4
  • 53
    • 0023965741 scopus 로고
    • SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules
    • Weininger, D.; Weininger A. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31
    • Weininger, D.1    Weininger, A.2
  • 56
    • 0002963946 scopus 로고
    • Prediction, Elucidation and Molecular Modeling: Algorithms and Applications in Geochemistry
    • Ph.D. Thesis, Ecole des Mines, Paris
    • Faulon, J. L. Prediction, Elucidation and Molecular Modeling: Algorithms and Applications in Geochemistry. Ph.D. Thesis, Ecole des Mines, Paris, 1991.
    • (1991)
    • Faulon, J.L.1
  • 58
    • 0023345477 scopus 로고
    • DARC System: Notion of Defined and Generic Substructures. Filiation and Coding of FREL Substructure (SS) Classes
    • Dubois, J. E.; Panaye, A.; Attias, R. DARC System: Notion of Defined and Generic Substructures. Filiation and Coding of FREL Substructure (SS) Classes. J. Chem. Inf. Comput. Sci. 1987, 27, 74-82.
    • (1987) J. Chem. Inf. Comput. Sci. , vol.27 , pp. 74-82
    • Dubois, J.E.1    Panaye, A.2    Attias, R.3
  • 59
    • 0025570493 scopus 로고
    • Chemical Structural Models for Coalified Wood (vitrinite) in Low Rank Coal
    • Hatcher, P. G. Chemical Structural Models for Coalified Wood (vitrinite) in Low Rank Coal. Org. Geochem. 1991, 16, 959.
    • (1991) Org. Geochem. , vol.16 , pp. 959
    • Hatcher, P.G.1
  • 62
    • 0000490166 scopus 로고
    • From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders
    • Sadowski, J.; Gasteiger, J. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders. Chem. Rev. 1993, 93, 2567-2581
    • (1993) Chem. Rev. , vol.93 , pp. 2567-2581
    • Sadowski, J.1    Gasteiger, J.2
  • 63
    • 84966254647 scopus 로고
    • Estimating the Efficiency of Backtrack Programs
    • Knuth, D. E. Estimating the Efficiency of Backtrack Programs. Mathematics of Computation 1975, 29, 121-136.
    • (1975) Mathematics of Computation , vol.29 , pp. 121-136
    • Knuth, D.E.1
  • 64
    • 38249043088 scopus 로고
    • Random Generation of Combinatorial Structures from a Uniform Distribution
    • Jerrum, M. R.; Valiant, L. G.; Varizani, V. V. Random Generation of Combinatorial Structures from a Uniform Distribution. Theoret. Comput. Sci. 1986, 43, 169-188
    • (1986) Theoret. Comput. Sci. , vol.43 , pp. 169-188
    • Jerrum, M.R.1    Valiant, L.G.2    Varizani, V.V.3
  • 67
    • 0003396332 scopus 로고
    • 3rd ed.; John Willey & Sons: New York, NY
    • Cochran, W. G. Sampling Techniques, 3rd ed.; John Willey & Sons: New York, NY, 1977
    • (1977) Sampling Techniques
    • Cochran, W.G.1
  • 68
    • 9144240095 scopus 로고
    • DREIDING: A Generic Force Field for Molecular Simulations
    • Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations. J. Phys. Chem. 1990, 94, 8897.
    • (1990) J. Phys. Chem. , vol.94 , pp. 8897
    • Mayo, S.L.1    Olafson, B.D.2    Goddard, W.A.3
  • 69
    • 0001642390 scopus 로고
    • Arylsilsesquioxane Gels and Related Materials. New Hybrids of Organic and Inorganic Networks
    • Shea, K. J.; Loy, D. A.; Webster, O. Arylsilsesquioxane Gels and Related Materials. New Hybrids of Organic and Inorganic Networks. J. Am. Chem. Soc. 1992, 114, 6700.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 6700
    • Shea, K.J.1    Loy, D.A.2    Webster, O.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.