SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 6, 2001, Pages 1500-1507

  Steinbeck, Christoph ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ECOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

COMPUTER-ASSISTED STRUCTURE ELUCIDATION (CASE);

INTERNET; INTRANETS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RANDOM PROCESSES; SERVERS; SIMULATED ANNEALING; ULTRAVIOLET SPECTROSCOPY;

JAVA PROGRAMMING LANGUAGE;

EID: 0035526153     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000407n     Document Type: Article

References (23)

1. Munk, M. E. Computer-Based Structure Determination: Then and Now. J. Chem. Inf. Comput. Sci. 1998, 38, 997-1009. Nuzillard, J. M. Computer-assisted structure determination of organic- molecules. J. Chim. Phys. Physio-Chim. Biologique 1998, 95, 169-177. Jaspars, M. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy. Natural Product Reports 1999, 16, 241-247.
2. Munk, M. E. Computer-Based Structure Determination: Then and Now. J. Chem. Inf. Comput. Sci. 1998, 38, 997-1009. Nuzillard, J. M. Computer-assisted structure determination of organic- molecules. J. Chim. Phys. Physio-Chim. Biologique 1998, 95, 169-177. Jaspars, M. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy. Natural Product Reports 1999, 16, 241-247.
3. Munk, M. E. Computer-Based Structure Determination: Then and Now. J. Chem. Inf. Comput. Sci. 1998, 38, 997-1009. Nuzillard, J. M. Computer-assisted structure determination of organic- molecules. J. Chim. Phys. Physio-Chim. Biologique 1998, 95, 169-177. Jaspars, M. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy. Natural Product Reports 1999, 16, 241-247.
4. Steinbeck, C. Lucy - A Program For Structure Elucidation From NMR Correlation Experiments. Angew. Chem. Int. Ed. Engl. 1996, 35, 1984- 1986.
5. Faulon, J.-L. Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing To Search the Space of Constitutional Isomers. J. Chem. Inf. Comput. Sci. 1996, 36, 731-740.
6. Metropolis, M.; Rtisenbluth, A.; Rosenbluth, M.; Teller, A.; Teller, E. Equation of State Calculations by Fast Computing Machines. J. Chem. Phys. 1953, 21, 1087-1092.
7. Kirkpatrick, S.; Gerlatt, C. D. J.; Vecchi, M. P. Optimisation by Simulated Annealing. Science 1983, 220, 671-680.
8. Guarnieri, F. Simulated Annealing. Encyclopedia of Computational Chemistry; John Wiley & Sons: Chichester, 1998; pp 2596-2599.
9. Bremser, W. HOSE - A Novel Substructure Code. Anal. Chim. Acta 1978, 103, 355-365.
10. Bremser, W. Exspectation Ranges of 13-C NMR Chemical Shifts. Magn. Reson. Chem. 1985, 23, 271-275.
11. Morgan, H. L. The Generation of a Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Service. J. Chem. Doc. 1965, 5, 107-113.
12. Faulon, J. I.; Isomorphism, automorphism partitioning, and canonical labeling can be solved in polynomial-time for molecular graphs. J. Chem. Inf. Comput. Sci. 1998, 38, 432-444.
13. Xu, Y.-j.; Johnson, M. Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs. J. Chem. Inf. Comput. Sci. 2001, 41, 181-185.
14. Figueras, J. Ring Perception Using Breadth-First Search. J. Chem. Inf. Comput. Sci. 1996, 36, 986-991.
15. Shirts, M.; Pande, V. S. Screen Savers of the World Unite! Science 2000, 290, 1903-1904.
16. Pons, J. L.; Malliavin, T. E.; Delsuc, M. A. Gifa V4: a complete package for NMR data-set processing. J. Biomol. NMR 1996, 8, 445- 452.
17. Murray-Rust, P.; Rzepa, H. S. Chemical markup, XML, and the Worldwide Web. 1. Basic principles. J. Chem. Inf. Comput. Sci. 1999, 39, 928-942.
18. Krause, S.; Willighagen, E.; Steinbeck, C. JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures. Molecules 2000, 5, 93-98.
19. El-Sayed, A. M.; Al-Yahaya, M. A.; Shah, A. H.; Hartmann, R.; Breitmaier, E. Eurabidiol and other Sesquiterpenes from Euryops Arabicus. Chemiker-Zeitung 1990, 114, 159-160.
20. Christie, B. D. The Role of Two-Dimensionul Nuclear Magnetic Resonance Spectroscopy in Computer-Enhanced Structure Elucidation. J. Am. Chem. Soc. 1991, 113, 3750-3757.
21. Hellwig, V. Einige Alkaloide aus Schizantus litoralis und ein Triterpen aus Onychopetalum amazonicum. Diploma Thesis, Bonn, 1994.
22. Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A. K.; Grier, D. L. et al. Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
23. Stahura, F. L.; Godden, J. W.; Xue, L.; Bajorath, J. Distinguishing between natural products and synthetic molecules by descriptor Shannon entropy analysis and binary QSAR calculations. J. Chem. Inf. Comput. Sci. 2000, 40, 1245-1252.