Display options
Cite
Ruttkies C, Gerlich M, Neumann S. Tackling CASMI 2012: Solutions from MetFrag and MetFusion. Metabolites. 2013;3(3):623-36doi: 10.3390/metabo3030623.
Ruttkies, C., Gerlich, M., & Neumann, S. (2013). Tackling CASMI 2012: Solutions from MetFrag and MetFusion. Metabolites, 3(3), 623-36. https://doi.org/10.3390/metabo3030623
Ruttkies, Christoph, et al. "Tackling CASMI 2012: Solutions from MetFrag and MetFusion." Metabolites vol. 3,3 (2013): 623-36. doi: https://doi.org/10.3390/metabo3030623
Ruttkies C, Gerlich M, Neumann S. Tackling CASMI 2012: Solutions from MetFrag and MetFusion. Metabolites. 2013 Aug 05;3(3):623-36. doi: 10.3390/metabo3030623. PMID: 24958142; PMCID: PMC3901291.
Copy Download .nbib Format: NLM
Share it on

Metabolites. 2013 Aug 05;3(3):623-36. doi: 10.3390/metabo3030623.

Tackling CASMI 2012: Solutions from MetFrag and MetFusion.

Metabolites

Christoph Ruttkies, Michael Gerlich, Steffen Neumann

Affiliations

  1. Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany. [email protected].
  2. Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany. [email protected].
  3. Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany. [email protected].

PMID: 24958142 PMCID: PMC3901291 DOI: 10.3390/metabo3030623

Abstract

The task in the critical assessment of small molecule identification (CASMI) contest category 2 was to determine the identification of (initially) unknown compounds for which high-resolution tandem mass spectra were published. We focused on computer-assisted methods that tried to correctly identify the compound automatically and entered the contest with MetFrag and MetFusion to score candidate structures retrieved from the PubChem structure database. MetFrag was combined with the metabolite-likeness score, which helped to improve the performance for the natural product challenges. We present the results, discuss the performance, and give details of how to interpret the MetFrag and MetFusion output.

References

  1. BMC Bioinformatics. 2007 Mar 27;8:105 - PubMed
  2. Anal Chem. 2006 Feb 1;78(3):779-87 - PubMed
  3. J Chem Inf Model. 2012 Jul 23;52(7):1757-68 - PubMed
  4. BMC Bioinformatics. 2010 Mar 22;11:148 - PubMed
  5. J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):493-500 - PubMed
  6. Metabolites. 2013 May 21;3(2):397-411 - PubMed
  7. Nucleic Acids Res. 2007 Jan;35(Database issue):D521-6 - PubMed
  8. Nucleic Acids Res. 1999 Jan 1;27(1):29-34 - PubMed
  9. Metabolites. 2013 May 28;3(2):440-62 - PubMed
  10. J Mass Spectrom. 2010 Jul;45(7):703-14 - PubMed
  11. Anal Chem. 2012 Apr 3;84(7):3287-95 - PubMed
  12. Metabolites. 2013 May 24;3(2):412-39 - PubMed
  13. J Cheminform. 2013 Jan 24;5(1):7 - PubMed
  14. PLoS One. 2011;6(12):e28966 - PubMed
  15. J Mass Spectrom. 2013 Mar;48(3):291-8 - PubMed

Publication Types