-
1
-
-
0347722841
-
Heteronuclear multidimensional NMR experiments for the structure determination of proteins in solution
-
Sattler, M.; Schleucher, J.; Griesinger, C. Heteronuclear multidimensional NMR experiments for the structure determination of proteins in solution. Prog. Nucl. Magn. Reson. Spectrosc. 1999, 34, 93-158.
-
(1999)
Prog. Nucl. Magn. Reson. Spectrosc.
, vol.34
, pp. 93-158
-
-
Sattler, M.1
Schleucher, J.2
Griesinger, C.3
-
2
-
-
0000523635
-
Computer-Based Structure Determination: Then and Now
-
Munk, E. M. Computer-Based Structure Determination: Then and Now. J. Chem. Inf. Comput. Sci. 1998, 38, 997-1009.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 997-1009
-
-
Munk, E.M.1
-
3
-
-
0032766786
-
NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON
-
Lindel, T., Junker, J., Köck, M. NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON. Eur. J. Org. Chem. 1938, 3, 573-577. (A cocon version is available in the Internet under http://cocon.org.chemie.uni-frankfurt.de.)
-
(1938)
Eur. J. Org. Chem.
, vol.3
, pp. 573-577
-
-
Lindel, T.1
Junker, J.2
Köck, M.3
-
4
-
-
0028465233
-
Application of expert system CISOC-SES to the Structure Elucidation of Complex Natural Products
-
Peng, C.; Yuan, S. G.; Zheng, C. Z.; Hui, Y. Z.; Wu, H. M.; Ma, K.; Man, X. W Application of expert system CISOC-SES to the Structure Elucidation of Complex Natural Products. J. Chem. Inf. Comput. Sci. 1994, 34, 814-819.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 814-819
-
-
Peng, C.1
Yuan, S.G.2
Zheng, C.Z.3
Hui, Y.Z.4
Wu, H.M.5
Ma, K.6
Man, X.W.7
-
5
-
-
0032399316
-
Computer-assisted structure elucidation: Application of CISOC-SES to the resonance assignment and structure generation of betulinic acid
-
Peng, C.; Bodenhausen, G.; Qiu, S. X.; Fong, H. H. S.; Farnsworth, N. R.; Yuan, S. G.; Zheng, C. Z. Computer-assisted structure elucidation: Application of CISOC-SES to the resonance assignment and structure generation of betulinic acid. Magn. Reson. Chem. 1998, 36, 267-278.
-
(1998)
Magn. Reson. Chem.
, vol.36
, pp. 267-278
-
-
Peng, C.1
Bodenhausen, G.2
Qiu, S.X.3
Fong, H.H.S.4
Farnsworth, N.R.5
Yuan, S.G.6
Zheng, C.Z.7
-
6
-
-
0032468164
-
Computer-assisted structure determination of Organic Molecules
-
Nuzillard, J. M. Computer-assisted structure determination of Organic Molecules. J. Chim. Phys.-Chim. Biol. 1998, 95, 169-177.
-
(1998)
J. Chim. Phys.-Chim. Biol.
, vol.95
, pp. 169-177
-
-
Nuzillard, J.M.1
-
8
-
-
0001731705
-
HOSE - A novel substructure code
-
Bremser, W. HOSE - a novel substructure code. Anal. Chim. Acta 1973, 103, 355-365.
-
(1973)
Anal. Chim. Acta
, vol.103
, pp. 355-365
-
-
Bremser, W.1
-
10
-
-
0003662597
-
-
Verlag Chemie: Weinheim
-
Bremser, W.; Ernst, L.; Franke, B.; Gerhards, R.; Hardt, A. Carbon-13 NMR Spectral Data; Verlag Chemie: Weinheim, 1981.
-
(1981)
Carbon-13 NMR Spectral Data
-
-
Bremser, W.1
Ernst, L.2
Franke, B.3
Gerhards, R.4
Hardt, A.5
-
11
-
-
84976456761
-
-
Robien, W. CSEARCH; http://felix.orc.univie.ac.at/~wr/csearch_serv-er_info.html.
-
CSEARCH
-
-
Robien, W.1
-
12
-
-
0009174774
-
WINDAT - An NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers
-
Trepalin, S. V.; Yarkov, A. V.; Dolmatova, L. M.; Zefirov, N. S.; Finch, S A. E. WINDAT - an NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers. J. Chem. Inf. Comput. Sci. 1995, 35, 405-411.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 405-411
-
-
Trepalin, S.V.1
Yarkov, A.V.2
Dolmatova, L.M.3
Zefirov, N.S.4
Finch, S.A.E.5
-
13
-
-
85037461127
-
-
Advanced Chemistry Development Inc.: 133 Richmond Street West, Suite 605 Toronto, Ontario, Canada M5H 2L3
-
CNMR database; Advanced Chemistry Development Inc.: 133 Richmond Street West, Suite 605 Toronto, Ontario, Canada M5H 2L3.
-
CNMR Database
-
-
-
14
-
-
1842285126
-
Kutzelnigg Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules
-
Schindler, M.; Kutzelnigg Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules. W. J. Chem. Phys. 1982, 76, 1919-1933.
-
(1982)
W. J. Chem. Phys.
, vol.76
, pp. 1919-1933
-
-
Schindler, M.1
-
16
-
-
0025031615
-
13C NMR Chemical Shifts of sp3-hybridized Carbon Atoms in Organic Compounds
-
13C NMR Chemical Shifts of sp3-hybridized Carbon Atoms in Organic Compounds. Anal. Chim. Acta 1990, 233, 213-222.
-
(1990)
Anal. Chim. Acta
, vol.233
, pp. 213-222
-
-
Fürst, A.1
Pretsch, E.2
Robien, W.3
-
18
-
-
84986840493
-
13C Substituent Effects in Monosubstituted Benzenes
-
Ewing, D. 13C Substituent Effects in Monosubstituted Benzenes. Org. Magn. Reson. 1979, 12, 499-524.
-
(1979)
Org. Magn. Reson.
, vol.12
, pp. 499-524
-
-
Ewing, D.1
-
19
-
-
0028466784
-
Computer Application of an Incremental System for Calculating the 13C NMR Spectra of Aromatic Compounds
-
Thomas, S.; Strohl, D.; Kleinpeter, E. Computer Application of an Incremental System for Calculating the 13C NMR Spectra of Aromatic Compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 725-729.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 725-729
-
-
Thomas, S.1
Strohl, D.2
Kleinpeter, E.3
-
20
-
-
0040304143
-
-
Chemical Concepts: Weinheim
-
Gloor, A., Cadisch, M.; Bürgin-Schaller, R.; Farkas, M.; Kocsis, T.; Clerc, J. T.; Pretsch, E.; Aeschimann, R.; Badertscher, M.; Brodmeier, T.; Fürst, A.; Hediger, H.-J.; Junghans, M.; Kubinyi, H.; Munk, M. E.; Schriber, H.; Wegmann, D. SpecTool: A Hypermedia Book for Structure Elucidation of Organic Compounds using Spectroscopic Methods: Chemical Concepts: Weinheim, 1994.
-
(1994)
SpecTool: A Hypermedia Book for Structure Elucidation of Organic Compounds Using Spectroscopic Methods
-
-
Gloor, A.1
Cadisch, M.2
Bürgin-Schaller, R.3
Farkas, M.4
Kocsis, T.5
Clerc, J.T.6
Pretsch, E.7
Aeschimann, R.8
Badertscher, M.9
Brodmeier, T.10
Fürst, A.11
Hediger, H.-J.12
Junghans, M.13
Kubinyi, H.14
Munk, M.E.15
Schriber, H.16
Wegmann, D.17
-
21
-
-
0028346081
-
Integrated Approach for C-13 Nuclear Magnetic Resonance Shift Prediction, Spectral Simulation and Library Search
-
Cheng, H. N.; Kasehagen, L. J. Integrated Approach for C-13 Nuclear Magnetic Resonance Shift Prediction, Spectral Simulation and Library Search. Anal. Chim. Acta 1994, 285, 223-235.
-
(1994)
Anal. Chim. Acta
, vol.285
, pp. 223-235
-
-
Cheng, H.N.1
Kasehagen, L.J.2
-
23
-
-
0001225773
-
Feed-Forward Neural Networks in Chemistry: Mathematical Systems for Classification and Pattern Recognition
-
Burns J. A.; Whitesides, G. M. Feed-Forward Neural Networks in Chemistry: Mathematical Systems for Classification and Pattern Recognition. Chem. Rev. 1993, 93, 2583-2601.
-
(1993)
Chem. Rev.
, vol.93
, pp. 2583-2601
-
-
Burns, J.A.1
Whitesides, G.M.2
-
24
-
-
33751392168
-
Application of Recurrent Neural Networks in Chemistry. Prediction and Classification of 13C NMR Chemical Shifts in a Series of Monosubstituted Benzenes
-
Kvasnicka, V.; Sklenak, S.; Pospichal, J. Application of Recurrent Neural Networks in Chemistry. Prediction and Classification of 13C NMR Chemical Shifts in a Series of Monosubstituted Benzenes. J. Chem. Inf. Comput. Sci. 1992, 32, 742-747.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 742-747
-
-
Kvasnicka, V.1
Sklenak, S.2
Pospichal, J.3
-
25
-
-
0011609031
-
Application of neural networks with feedback connections in chemistry: Prediction of 13C NMR chemical shifts in a series of monosubstituted benzenes
-
Kvasnicka, V.; Sklenak, S.; Pospichal, J. Application of neural networks with feedback connections in chemistry: prediction of 13C NMR chemical shifts in a series of monosubstituted benzenes. J. Mol. Struct. (Theochem.) 1992, 277, 87-107.
-
(1992)
J. Mol. Struct. (Theochem.)
, vol.277
, pp. 87-107
-
-
Kvasnicka, V.1
Sklenak, S.2
Pospichal, J.3
-
26
-
-
0000478469
-
Prediction of 13C NMR Chemical Shifts by Neural Networks in a Series of Monosubstituted Benzenes
-
Sklenak, S.; Kvasnicka, V.; Pospichal, J. Prediction of 13C NMR Chemical Shifts by Neural Networks in a Series of Monosubstituted Benzenes. Chem. Papers 1994, 48, 135-140.
-
(1994)
Chem. Papers
, vol.48
, pp. 135-140
-
-
Sklenak, S.1
Kvasnicka, V.2
Pospichal, J.3
-
27
-
-
0000197157
-
Neural networks and 13C NMR shift prediction
-
Doucet, J. P.; Panaye, A.; Feuilleaubois, E.; Ladd, P. Neural networks and 13C NMR shift prediction. J. Chem. Inf. Comput. Sci. 1993, 33, 320-324.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 320-324
-
-
Doucet, J.P.1
Panaye, A.2
Feuilleaubois, E.3
Ladd, P.4
-
28
-
-
0026703492
-
Prediction of Carbon-13 Nuclear Magnetic Resonance Chemical Shifts by Artificial Neural Networks
-
Anker, L. S.; Jurs, P. C. Prediction of Carbon-13 Nuclear Magnetic Resonance Chemical Shifts by Artificial Neural Networks. Anal. Chem. 1992, 64, 1157-1164.
-
(1992)
Anal. Chem.
, vol.64
, pp. 1157-1164
-
-
Anker, L.S.1
Jurs, P.C.2
-
29
-
-
0001513052
-
Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes
-
Svozil, D.; Pospichal, J.; Kvasnicka, V. Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes. J. Chem. Inf. Comput. Sci. 1995, 35, 924-928.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 924-928
-
-
Svozil, D.1
Pospichal, J.2
Kvasnicka, V.3
-
30
-
-
0342871690
-
Introduction to multilayer feed-forward neural networks
-
Svozil, D.; Kvasnicka, V.; Pospichal, J. Introduction to multilayer feed-forward neural networks. Chemom. Intell. Lab. Syst. 1997, 39, 43-62.
-
(1997)
Chemom. Intell. Lab. Syst.
, vol.39
, pp. 43-62
-
-
Svozil, D.1
Kvasnicka, V.2
Pospichal, J.3
-
31
-
-
0000828629
-
13C NMR chemical shift sum prediction for alkanes using neural networks
-
Ivanciuc, O.; Rabine, J. P.; Cabrol-Bass, D. 13C NMR chemical shift sum prediction for alkanes using neural networks. Computers Chem. 1997, 21, 437-443.
-
(1997)
Computers Chem.
, vol.21
, pp. 437-443
-
-
Ivanciuc, O.1
Rabine, J.P.2
Cabrol-Bass, D.3
-
32
-
-
0027998483
-
Artificial neural network simulation of 13C NMR shifts for methyl-substituted cyclohexanes
-
Panaye, A.; Doucet, J. P.; Fan, B. T.; Feuilleaubois, E.; Azzouzi, S. R. E. Artificial neural network simulation of 13C NMR shifts for methyl-substituted cyclohexanes. Chemom. Intell. Lab. Syst. 1994, 24, 129-135.
-
(1994)
Chemom. Intell. Lab. Syst.
, vol.24
, pp. 129-135
-
-
Panaye, A.1
Doucet, J.P.2
Fan, B.T.3
Feuilleaubois, E.4
Azzouzi, S.R.E.5
-
33
-
-
0002026476
-
13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks
-
Ivanciuc, O.; Rabine, J. P.; Cabrol-Bass, D.; Panaye, A.; Doucet, J. P. 13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks. J. Chem. Inf. Comput. Sci. 1996, 36, 644-653.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 644-653
-
-
Ivanciuc, O.1
Rabine, J.P.2
Cabrol-Bass, D.3
Panaye, A.4
Doucet, J.P.5
-
34
-
-
0001308736
-
13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the α Position Relative to the Double Bond in Acyclic Alkenes
-
Ivanciuc, O.; Rabine, J. P.; Cabrol-Bass, D.; Panaye, A.; Doucet, J. P. 13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the α Position Relative to the Double Bond in Acyclic Alkenes. J. Chem. Inf. Comput. Sci. 1997, 37, 587-598.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 587-598
-
-
Ivanciuc, O.1
Rabine, J.P.2
Cabrol-Bass, D.3
Panaye, A.4
Doucet, J.P.5
-
35
-
-
33645485287
-
13C NMR chemical shifts of substituted naphthalenes from charge density with an artificial neural network
-
13C NMR chemical shifts of substituted naphthalenes from charge density with an artificial neural network. J. Prakt. Chem./Chem.-Ztg. 1995, 337, 504-507.
-
(1995)
J. Prakt. Chem./Chem.-Ztg.
, vol.337
, pp. 504-507
-
-
Thomas, S.1
Kleinpeter, E.2
-
36
-
-
0028989370
-
Simulation of the 13C nuclear magnetic resonance spectra of trisaccharides using multiple linear regression analysis and neural networks
-
Clouser, D. L.; Jurs, P. C. Simulation of the 13C nuclear magnetic resonance spectra of trisaccharides using multiple linear regression analysis and neural networks. Carbohydr. Res. 1995, 271, 65-77.
-
(1995)
Carbohydr. Res.
, vol.271
, pp. 65-77
-
-
Clouser, D.L.1
Jurs, P.C.2
-
37
-
-
0029991212
-
The simulation of 13C nuclear magnetic resonance spectra of dibenzofurans using multiple linear regression analysis and neural networks
-
Clouser, D. L.; Jurs, P. C. The simulation of 13C nuclear magnetic resonance spectra of dibenzofurans using multiple linear regression analysis and neural networks. Anal. Chim. Acta 1996, 321, 127-135.
-
(1996)
Anal. Chim. Acta
, vol.321
, pp. 127-135
-
-
Clouser, D.L.1
Jurs, P.C.2
-
38
-
-
0000814863
-
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks
-
Clouser, D. L.; Jurs, P. C. Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks. J. Chem. Inf. Comput. Sci. 1996, 36, 168-172.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 168-172
-
-
Clouser, D.L.1
Jurs, P.C.2
-
39
-
-
0033557283
-
Determination of Quantitative Structure-Octane Rating Relationships of Hydrocarbons by Genetic Algorithms
-
Meusinger, R.; Moros, R. Determination of Quantitative Structure-Octane Rating Relationships of Hydrocarbons by Genetic Algorithms. Chemom. Intell. Lab. Syst. 1999, 46, 67-78.
-
(1999)
Chemom. Intell. Lab. Syst.
, vol.46
, pp. 67-78
-
-
Meusinger, R.1
Moros, R.2
-
40
-
-
85037487798
-
-
Smart
-
Meiler, J. Smart; http://www.krypton.org.uni-frankfurt.de/~mj, 1998.
-
(1998)
-
-
Meiler, J.1
-
41
-
-
85037491352
-
-
C_Shift
-
Meiler, J. C_Shift; http://www.krypton.org.uni-frankfurt.de/~mj, 1999.
-
(1999)
-
-
Meiler, J.1
-
42
-
-
0029776766
-
Epothilon a and B - Novel 16-membered macrolides with cytotoxic activity: Isolation, crystal structure, and conformation in solution
-
Höfle, G.; Bedorf, N.; Steinmetz, H.; Reichenback, H.; Gerth, K. Epothilon A and B - Novel 16-membered macrolides with cytotoxic activity: Isolation, crystal structure, and conformation in solution. Angew. Chem. Int. Ed. Engl. 1996, 35, 1567-1569.
-
(1996)
Angew. Chem. Int. Ed. Engl.
, vol.35
, pp. 1567-1569
-
-
Höfle, G.1
Bedorf, N.2
Steinmetz, H.3
Reichenback, H.4
Gerth, K.5
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