1. Qiu, Feng, Zhentian Lei, and Lloyd W. Sumner. "MetExpert: An expert system to enhance gas chromatography‒mass spectrometry-based metabolite identifications." Analytica Chimica Acta (2018).
Commensal bacteria make GPCR ligands
that mimic...

2. McEachran AD, Mansouri K, Grulke C, Schymanski EL, Ruttkies C, Williams AJ. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies. Journal of Cheminformatics. 2018;10:45. doi:10.1186/s13321-018-0299-2.

3. Wengong Jin, Regina Barzilay, Tommi Jaakkola-  Junction Tree Variational Autoencoder for Molecular Graph Generation, 2018 arxiv


4. Metabolites. 2018 Sep 15;8(3). pii: E51. doi: 10.3390/metabo8030051. Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.

5. Carbonell, Pablo, et al. "Retropath: automated pipeline for embedded metabolic circuits." ACS synthetic biology 3.8 (2013): 565-577.

6. Kuehne, Andreas, et al. "Metabolic network segmentation: A probabilistic graphical modeling approach to identify the sites and sequential order of metabolic regulation from non-targeted metabolomics data." PLoS computational biology 13.6 (2017): e1005577.

7. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. "PubChem chemical structure standardization." Journal of cheminformatics 10.1 (2018): 36.

8.Pirhaji, Leila, et al. "Revealing disease-associated pathways by network integration of untargeted metabolomics." Nature methods 13.9 (2016): 770.

9. Li, Shuzhao, et al. "Predicting network activity from high throughput metabolomics." PLoS computational biology 9.7 (2013): e1003123.

10. Yann Beauxis, Grégory Genta-Jouve; Metwork: a web server for natural products anticipation, Bioinformatics, , bty864, https://doi.org/10.1093/bioinformatics/bty864

11. C. Silva, Ana S., et al. "Data-driven rescoring of metabolite annotations significantly improves sensitivity." Analytical chemistry (2018).

12. Stojmirović, Aleksandar, and Yi-Kuo Yu. "Robust and accurate data enrichment statistics via distribution function of sum of weights." Bioinformatics 26.21 (2010): 2752-2759.

13. Peixoto, Tiago P. "Hierarchical block structures and high-resolution model selection in large networks." Physical Review X 4.1 (2014): 011047.

14. Blondel, Mathieu, Akinori Fujino, and Naonori Ueda. "Convex factorization machines." Joint European Conference on Machine Learning and Knowledge Discovery in Databases. Springer, Cham, 2015.

15. Li, Shuzhao, et al. "Predicting network activity from high throughput metabolomics." PLoS computational biology 9.7 (2013): e1003123.

16. Edmands, William MB, Josie Hayes, and Stephen M. Rappaport. "SimExTargId: A comprehensive package for real-time LC-MS data acquisition and analysis." Bioinformatics 1 (2018): 2.