Molecular structure elucidation using ant colony optimization: A preliminary study

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 5217 LNCS, Issue , 2008, Pages 120-131

  Farrelly, Caroline ^a   Kell, Douglas B ^a   Knowles, Joshua ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CELLULAR AUTOMATA; CONSTRAINED OPTIMIZATION; DIFFRACTIVE OPTICAL ELEMENTS; DRUG PRODUCTS PLANTS; MAGNETIC RESONANCE; MOLECULAR STRUCTURE; MOLECULES; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOTORESISTS; QUANTUM CHEMISTRY; RESONANCE; SHAPE OPTIMIZATION; STRUCTURAL OPTIMIZATION;

ANT COLONY OPTIMIZATION ALGORITHMS; ANT COLONY OPTIMIZATIONS; BIOLOGICAL SAMPLES; CONSTRAINED SPACES; EXISTING STRUCTURES; EXPERT RULES; PARAMETER STUDIES; PHARMACEUTICAL INDUSTRIES; PRELIMINARY TESTS; STRUCTURE ELUCIDATIONS;

OPTIMIZATION;

EID: 56449086240     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-540-87527-7_11     Document Type: Conference Paper

References (18)

1. Dorigo, M., Stützle, T.: Ant Colony Optimization. MIT Press, Cambridge (2004)
2. Aha, D.: Lazy Learning. Kluwer Academic Publishers, Norwell (1997)
3. Stützle, T., Hoos, H.: MAX-MIN Ant system and local search for combinatorial optimization problems. Meta-Heuristics: Advances and Trends in Local Search Paradigms for Optimization, 313-329 (1999)
4. Gambardella, L., Dorigo, M.: An Ant Colony System Hybridized with a New Local Search for the Sequential Ordering Problem. INFORMS Journal on Computing 12(3), 237-255 (2000)
5. http://www.chem.qmul.ac.uk/iupac/
6. Stutzle, T., Hoos, H.: MAX-MIN Ant System. Future Generation Computer Systems 16(8), 889-914 (2000)
7. Farrelly, C: From Spectrum to Structure Using Machine Learning. PhD thesis, School of Chemistry, University of Manchester, UK (2008)
8. Munkres, J.: Algorithms for the Assignment and Transportation Problems. Journal of the Society of Industrial and Applied Mathematics 5(1), 32-38 (1957)
9. MOLGEN Tool, http://molgen.de/?src=documents/molgenonline
10. 1HNMR spectra: Part 3. Confirmation of postulated chemical structure. Magn. Reson. Chem. 40, 623-634 (2002)
11. Carhart, R., Smith, D., Brown, H., Djerassi, C: Applications of artificial intelligence for chemical inference. XVII. Approach to computer-assisted elucidation of molecular structure. Journal of the American Chemical Society 97(20), 5755-5762 (1975)
12. Carhart, R., Smith, D., Gray, N., Nourse, J., Djerassi, C: GENOA: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures. J. Org. Chem. 46, 1708-1718 (1981)
13. Sasaki, S., Kudo, Y.: Structure elucidation system using structural information from multisources: CHEMICS. Journal of Chemical Information and Computer Sciences 25(3), 252-257 (1985)
14. Elyashberg, M., Martirosian, E., Karasev, Y., Thiele, H., Somberg, H.: X-PERT: a user-friendly expert system for molecular structure elucidation by spectral methods. Analytica Chimica Acta 337(3), 265-286 (1997)
15. Elyashberg, M., Blinov, K., Williams, A., Martirosian, E., Martin, G.: Application of a New Expert System for the Structure Elucidation of Natural Products from the 1D and 2D NMR Data. J. Nat. Prod. 65(5), 693-703 (2002)
16. Meiler, J., Will, M.: Genius: A genetic algorithm for automated structure elucidation from C-13 NMR spectra. Journal of the American Chemical Society 124(9), 1868-1870 (2002)
17. Kell, D.: Systems biology, metabolic modelling and metabolomics in drug discovery and development. Drug Discovery Today 11(23-24), 1085-1092 (2006)
18. Kell, D.: Metabolomic biomarkers: search, discovery and validation. Exp R,ev Mol Diagn 7(4), 329-333 (2007)