PaperType: Science

Oxygen Isotope Exchange Reaction for Untargeted LC–MS Analysis S Osipenko, A Zherebker, L Rumiantseva, O Kovaleva…
 Journal of the American Society for Mass Spectrometry. 2022
https://doi.org/10.1021/jasms.1c00383

Trends in coordination of rhenium organometallic complexes in the Protein Data Bank A Brink, FJF Jacobs, JR Helliwell
IUCrJ 9 (2022) 180-193.
https://doi.org/10.1107/S2052252522000665

Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds ÖH Omar, T Nematiaram, A Troisi, D Padula
Scientific Data volume 9, Article number: 54 (2022) 
https://www.nature.com/articles/s41597-022-01142-7

Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data E Bach, E Schymanski, J Rousu
bioRxiv, 2022
https://doi.org/10.1101/2022.02.11.480137

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs) Adelene Lai, Alex M. Clark, Beate I. Escher, Marc Fernandez, Leah R. McEwen, Zhenyu Tian, Zhanyun Wang, Emma L. Schymanski
Environ. Sci. Technol. 2022.
https://doi.org/10.1021/acs.est.2c00321

Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning S Mohapatra, J An, R Gómez Bombarelli
2022 Mach. Learn.: Sci. Technol. 3 015028
https://iopscience.iop.org/article/10.1088/2632-2153/ac545e

DrugShot: querying biomedical search terms to retrieve prioritized lists of small molecules E Kropiwnicki, A Lachmann, DJB Clarke, Z Xie…
BMC Bioinformatics (2022) 23:76
https://doi.org/10.1186/s12859-022-04590-5

High structure of EmrE reveals the mechanism of proton-coupled substrate transport AA Shcherbakov, PJ Spreacker, AJ Dregni, Katherine A. Henzler-Wildman, https://doi.org/10.1038/s41467-022-28556-6 Mei Hong
Nat Commun 13, 991 (2022).
https://doi.org/10.1038/s41467-022-28556-6

Data Programs at NBS/NIST: 1901–2021 HG Semerjian, DR Burgess
Jf Phys Chem Ref Data 51, 011501 (2022)
https://doi.org/10.1063/5.0084230

Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome Study MAA Ibrahim, AHM Abdelrahman, LA Jaragh Alhadad…
Pharmaceuticals (Basel). 2022 Jan 27;15(2):153.
https://doi.org/10.3390/ph15020153

Transformative choices towards a sustainable academic publishing system M Kayal, J Ballard, E Kayal
 Ideas in Ecology and Evolution 14 (2021).
https://doi.org/10.24908/iee.2021.14.3.f

Enabling Agile Clinical and Translational Data Warehousing: Platform Development and Evaluation Helmut Spengler, Claudia Lang, Tanmaya Mahapatra, Ingrid Gatz, Klaus A Kuhn, Fabian Prasser
JMIR Med Inform. 2020 Jul; 8(7): e15918.
http://dx.doi.org/10.2196%2F15918

Analysing a billion reactions with the RInChI Jonathan M. Goodman , Gerd Blanke  and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
https://doi.org/10.1515/pac-2021-2008

Diet- and microbiota-related metabolite, 5-aminovaleric acid betaine (5-AVAB), in health and disease Retu Haikonen, Olli Kärkkäinen, Ville Koistinen, Kati Hanhineva
Trends in Endocrinology & Metabolism, 2022.
https://doi.org/10.1016/j.tem.2022.04.004

IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang  and Henry S. Rzepa
Pure and Applied Chemistry, vol. , no. , 2022.
https://doi.org/10.1515/pac-2021-2009

Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports Tess Richman, Elyssa Arnold & Antony J. Williams
Sci Data 9, 180 (2022).
https://doi.org/10.1038/s41597-022-01267-9