-
1
-
-
78650737804
-
Advances in structure elucidation of small molecules using mass spectrometry
-
Kind T, Fiehn O: Advances in structure elucidation of small molecules using mass spectrometry. Bioanal Rev 2010, 2:23-60.
-
(2010)
Bioanal Rev
, vol.2
, pp. 23-60
-
-
Kind, T.1
Fiehn, O.2
-
3
-
-
0000212997
-
GENOA: A computer program for structure elucidation utilizing overlapping and alternative substructures
-
Carhart RE, Smith DH, Gray N A B, Nourse JG, 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.A.B.3
Nourse, J.G.4
Djerassi, C.5
-
5
-
-
0034621483
-
Assemble 2.0: A structure generator
-
DOI 10.1016/S0169-7439(00)00056-3, PII S0169743900000563
-
Badertscher M, Korytko A, Schulz K-P, Madison M, Munk ME, Portmann P, Junghans M, Fontana P, Pretsch E: Assemble 2.0: a structure generator. Chemom Intell Lab Syst 2000, 51:73-79. (Pubitemid 30251931)
-
(2000)
Chemometrics and Intelligent Laboratory Systems
, vol.51
, Issue.1
, pp. 73-79
-
-
Badertscher, M.1
Korytko, A.2
Schulz, K.-P.3
Madison, M.4
Munk, M.E.5
Portmann, P.6
Junghans, M.7
Fontana, P.8
Pretsch, E.9
-
7
-
-
0000352898
-
MOLGEN 4.0. Match communications
-
Kerber A, Laue R, Grüner T, Meringer M: MOLGEN 4.0. Match Communications. Math Comput Chem 1998, 37:205-208.
-
(1998)
Math Comput Chem
, vol.37
, pp. 205-208
-
-
Kerber, A.1
Laue, R.2
Grüner, T.3
Meringer, M.4
-
8
-
-
0028018917
-
Connectivist approach to organic structure determination. LSD-program assisted NMR analysis of the insect antifeedant azadirachtin
-
Ley SV, Doherty K, Massiot G, Nuzillard JM: Connectivist approach to organic structure determination. LSD-program assisted NMR analysis of the insect antifeedant azadirachtin. Tetrahedron 1994, 50:12267-12280.
-
(1994)
Tetrahedron
, vol.50
, pp. 12267-12280
-
-
Ley, S.V.1
Doherty, K.2
Massiot, G.3
Nuzillard, J.M.4
-
9
-
-
0035526153
-
SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry
-
Steinbeck C: SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry. J Chem Inf Comput Sci 2001, 41:1500-7.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1500-1507
-
-
Steinbeck, C.1
-
10
-
-
0037361967
-
The chemistry development kit (CDK): An open-source java library for chemo-and bioinformatics
-
Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttmann E, Willighagen E: The Chemistry Development Kit (CDK): an open-source Java library for Chemo-and Bioinformatics. J Chem Inform Comput Sci 2003, 43:493-500.
-
(2003)
J Chem Inform Comput Sci
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
11
-
-
33745135773
-
Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics
-
DOI 10.2174/138161206777585274
-
Steinbeck C, Hoppe C, Kuhn S, Floris M, Guha R, Willighagen EL: Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo-and Bioinformatics. Curr Pharm Des 2006, 12:2111-2120. (Pubitemid 43891407)
-
(2006)
Current Pharmaceutical Design
, vol.12
, Issue.17
, pp. 2111-2120
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.L.6
-
12
-
-
26944471174
-
The next wave in metabolome analysis
-
DOI 10.1016/j.tibtech.2005.08.005, PII S016777990500226X
-
Nielsen J, Oliver S: The next wave in metabolome analysis. Trends Biotechnol 2005, 23:544-6. (Pubitemid 41483770)
-
(2005)
Trends in Biotechnology
, vol.23
, Issue.11
, pp. 544-546
-
-
Nielsen, J.1
Oliver, S.2
-
13
-
-
74449085466
-
Mass-spectrometry-based metabolomics: Limitations and recommendations for future progress with particular focus on nutrition research
-
Scalbert A, Brennan L, Fiehn O, Hankemeier T, Kristal BS, van Ommen B, Pujos-Guillot E, Verheij E, Wishart D, Wopereis S: Mass-spectrometry-based metabolomics: limitations and recommendations for future progress with particular focus on nutrition research. Metabolomics 2009, 5:435-458.
-
(2009)
Metabolomics
, vol.5
, pp. 435-458
-
-
Scalbert, A.1
Brennan, L.2
Fiehn, O.3
Hankemeier, T.4
Kristal, B.S.5
Van Ommen, B.6
Pujos-Guillot, E.7
Verheij, E.8
Wishart, D.9
Wopereis, S.10
-
14
-
-
79959913950
-
Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry
-
Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R: Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc 2011, 6:1060-1083.
-
(2011)
Nat Protoc
, vol.6
, pp. 1060-1083
-
-
Dunn, W.B.1
Broadhurst, D.2
Begley, P.3
Zelena, E.4
Francis-Mc Intyre, S.5
Anderson, N.6
Brown, M.7
Knowles, J.D.8
Halsall, A.9
Haselden, J.N.10
Nicholls, A.W.11
Wilson, I.D.12
Kell, D.B.13
Goodacre, R.14
-
15
-
-
70349140563
-
Comprehensive analytical strategy for biomarker identification based on liquid chromatography coupled to mass spectrometry and new candidate confirmation tools
-
Mohamed R, Varesio E, Ivosev G, Burton L, Bonner R, Hopfgartner G: Comprehensive analytical strategy for biomarker identification based on liquid chromatography coupled to mass spectrometry and new candidate confirmation tools. Anal Chem 2009, 81:7677-94.
-
(2009)
Anal Chem
, vol.81
, pp. 7677-7694
-
-
Mohamed, R.1
Varesio, E.2
Ivosev, G.3
Burton, L.4
Bonner, R.5
Hopfgartner, G.6
-
16
-
-
84863422028
-
Evaluation of coupling reversed phase, aqueous normal phase, and hydrophilic interaction liquid chromatography with orbitrap mass spectrometry for metabolomic studies of human urine
-
Zhang T, Creek DJ, Barrett MP, Blackburn G, Watson DG: Evaluation of Coupling Reversed Phase, Aqueous Normal Phase, and Hydrophilic Interaction Liquid Chromatography with Orbitrap Mass Spectrometry for Metabolomic Studies of Human Urine. Analytical Chemistry 2012, 84:1994-2001.
-
(2012)
Analytical Chemistry
, vol.84
, pp. 1994-2001
-
-
Zhang, T.1
Creek, D.J.2
Barrett, M.P.3
Blackburn, G.4
Watson, D.G.5
-
17
-
-
42649089448
-
The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis
-
Schymanski EL, Meinert C, Meringer M, Brack W: The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis. Anal Chim Acta 2008, 615:136-147.
-
(2008)
Anal Chim Acta
, vol.615
, pp. 136-147
-
-
Schymanski, E.L.1
Meinert, C.2
Meringer, M.3
Brack, W.4
-
18
-
-
79952144532
-
Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties
-
Schymanski EL, Meringer M, Brack W: Automated Strategies To Identify Compounds on the Basis of GC/EI-MS and Calculated Properties. Anal Chem 2011, 83:903-912.
-
(2011)
Anal Chem
, vol.83
, pp. 903-912
-
-
Schymanski, E.L.1
Meringer, M.2
Brack, W.3
-
19
-
-
0018768027
-
Orderly algorithms for graph generation
-
Colbourn C, Read R: Orderly algorithms for graph generation. Int J Comput Math 1979, 7:167-172.
-
(1979)
Int J Comput Math
, vol.7
, pp. 167-172
-
-
Colbourn, C.1
Read, R.2
-
20
-
-
5244287637
-
Constructive enumeration of combinatorial objects
-
Orsay: University of Paris
-
Faradzev IA: Constructive Enumeration of Combinatorial Objects. In Problèmes combinatoires et théorie des graphes. Orsay: University of Paris; 1978:131-135.
-
(1978)
Problèmes Combinatoires et Théorie des Graphes
, pp. 131-135
-
-
Faradzev, I.A.1
-
21
-
-
0028495062
-
Stochastic generator of chemical structure. 1. Application to the structure elucidation of large molecules
-
Faulon J-L: Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules. J Chem Inf Model 1994, 34:1204-1218.
-
(1994)
J Chem Inf Model
, vol.34
, pp. 1204-1218
-
-
Faulon, J.-L.1
-
22
-
-
0012063085
-
Group Actions, Double Cosets, and Homomorphisms: Unifying Concepts for the Constructive Theory of Discrete Structures
-
Kerber A, Laue R: Group Actions, Double Cosets, and Homomorphisms: Unifying Concepts for the Constructive Theory of Discrete Structures. Acta Applicandae Mathematicae 1998, 52:63-90. (Pubitemid 128511937)
-
(1998)
Acta Applicandae Mathematicae
, vol.52
, Issue.1-3
, pp. 63-90
-
-
Kerber, A.1
Laue, R.2
-
23
-
-
0001540056
-
Isomorph-free exhaustive generation
-
McKay B: Isomorph-Free Exhaustive Generation. J Algorithm 1998, 26:306-324. (Pubitemid 128638721)
-
(1998)
Journal of Algorithms
, vol.26
, Issue.2
, pp. 306-324
-
-
McKay, B.D.1
-
24
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
DOI 10.1021/ci600423u
-
Fink T, Reymond J-L: Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discove. J Chem Inf Model 2007, 47:342-53. (Pubitemid 46615939)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.2
, pp. 342-353
-
-
Fink, T.1
Raymond, J.-L.2
-
25
-
-
67649619336
-
970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum LC, Reymond J-L: 970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. J Am Chem Soc 2009, 131:8732-8733.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.-L.2
-
26
-
-
33845723726
-
Chemoinformatics: Past, present, and future
-
Chen WL: Chemoinformatics: past, present, and future. J Chem Inf Model 2006, 46:2230-55.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2230-2255
-
-
Chen, W.L.1
-
27
-
-
84875055712
-
-
Rojas-Chertó M, Peironcely JE, Kasper PT, van der Hooft J J J, de Vos R C H, Vreeken R, Hankemeier T, Reijmers T: Metabolite identification using automated comparison of high resolution MSn spectral trees. submitted.
-
Metabolite Identification Using Automated Comparison of High Resolution MSn Spectral Trees
-
-
Rojas-Chertó, M.1
Peironcely, J.E.2
Kasper, P.T.3
Van Der Hooft, J.J.J.4
De Vos, R.C.H.5
Vreeken, R.6
Hankemeier, T.7
Reijmers, T.8
-
28
-
-
83355172941
-
Understanding and classifying metabolite space and metabolite-likeness
-
Peironcely JE, Reijmers T, Coulier L, Bender A, Hankemeier T: Understanding and Classifying Metabolite Space and Metabolite-Likeness. PLoS One 2011, 6:e28966.
-
(2011)
PLoS One
, vol.6
-
-
Peironcely, J.E.1
Reijmers, T.2
Coulier, L.3
Bender, A.4
Hankemeier, T.5
-
30
-
-
1842740167
-
MOLGEN-CID-A canonizer for molecules and graphs accessible through the internet
-
Braun J, Gugisch R, Kerber A, Laue R, Meringer M, Rücker C: MOLGEN-CID-A canonizer for molecules and graphs accessible through the Internet. J Chem Inform Comput Sci 2004, 44:542-8.
-
(2004)
J Chem Inform Comput Sci
, vol.44
, pp. 542-548
-
-
Braun, J.1
Gugisch, R.2
Kerber, A.3
Laue, R.4
Meringer, M.5
Rücker, C.6
-
31
-
-
1842639395
-
The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences
-
Faulon J-L, Collins MJ, Carr RD: The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences. J Chem Inf Comput Sci 2004, 44:427-36.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 427-436
-
-
Faulon, J.-L.1
Collins, M.J.2
Carr, R.D.3
-
32
-
-
62349120541
-
-
IUPAC International Chemical Identifier (InChI): Technical Manual.;. http://www.inchitrust.org/sites/default/files/inchi-1.04/InChI-TechMan.pdf.
-
Technical Manual.
-
-
-
34
-
-
58149202163
-
HMDB: A knowledgebase for the human metabolome
-
Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, Souza AD, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res 2009, 37:D603-610.
-
(2009)
Nucleic Acids Res
, vol.37
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
Eisner, R.4
Young, N.5
Gautam, B.6
Hau, D.D.7
Psychogios, N.8
Dong, E.9
Bouatra, S.10
Mandal, R.11
Sinelnikov, I.12
Xia, J.13
Jia, L.14
Cruz, J.A.15
Lim, E.16
Sobsey, C.A.17
Shrivastava, S.18
Huang, P.19
Liu, P.20
Fang, L.21
Peng, J.22
Fradette, R.23
Cheng, D.24
Tzur, D.25
Clements, M.26
Lewis, A.27
Souza, A.D.28
Zuniga, A.29
Dawe, M.30
Xiong, Y.31
Clive, D.32
Greiner, R.33
Nazyrova, A.34
Shaykhutdinov, R.35
Li, L.36
Vogel, H.J.37
Forsythe, I.38
more..
-
35
-
-
49449088895
-
Enumerating treelike chemical graphs with given path frequency
-
Fujiwara H, Wang J, Zhao L, Nagamochi H, Akutsu T: Enumerating treelike chemical graphs with given path frequency. J Chem Inf Model 2008, 48:1345-57.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1345-1357
-
-
Fujiwara, H.1
Wang, J.2
Zhao, L.3
Nagamochi, H.4
Akutsu, T.5
-
36
-
-
79952489153
-
Efficient enumeration of stereoisomers of tree structured molecules using dynamic programming
-
Imada T, Ota S, Nagamochi H, Akutsu T: Efficient enumeration of stereoisomers of tree structured molecules using dynamic programming. J Math Chem 2011, 49:910-970.
-
(2011)
J Math Chem
, vol.49
, pp. 910-970
-
-
Imada, T.1
Ota, S.2
Nagamochi, H.3
Akutsu, T.4
|