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

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

Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Prediction J Wang, NV Dokholyan
Chem. Inf. Model. 2022, 62, 3, 463–471
https://doi.org/10.1021/acs.jcim.1c01531

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