InChI: open-source chemical structure representation algorithm

SciencePapers Data Dump

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.
DOI: https://doi.org/10.1021/acs.est.2c00321
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Bayesian multi-model-based 13C15N-metabolic flux analysis quantifies carbon-nitrogen metabolism in mycobacteria
Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden, Katharina Nöh, bioRxiv preprint 2022.
DOI: https://doi.org/10.1101/2022.03.08.483448
Full Citation ; more papers on: AI/ML
Automated generation of molecular derivatives – DerGen software package
Ilia Kichev, Lyuben Borislavov, AliaTadjer,
DOI: https://doi.org/10.1016/j.matpr.2022.04.628
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Compound–protein interaction prediction by deep learning: Databases, descriptors and models
Bing-Xue Du, Yuan Qina, Yan-Feng Jiang, Yi Xu, Siu-Ming Yiu, Hui Yu, Jian-Yu Shi, Drug Discovery Today, 2022
DOI: https://doi.org/10.1016/j.drudis.2022.02.023
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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
DOI: https://doi.org/10.1021/jasms.1c00383
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A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders
DN Slenter, IMGM Hemel, CT Evelo, J Bierau…, medRxiv, 2022
DOI: https://doi.org/10.1101/2022.01.31.21265847
Full Citation ; more papers on: Drug Discovery
Drug repurposing approaches and validation through DISNET data
E Ugarte Carro, Biblioteca ETSI Agrónomos (2022)
DOI: https://oa.upm.es/69193/
Full Citation ; more papers on: Drug Discovery
A general procedure for rounding m/z values in low-resolution mass spectra
Mikhail Khrisanfov, Andrey Samokhin, Rapid Comm in Mass Spec Volume36, Issue11 2022.
DOI: https://doi.org/10.1002/rcm.9294
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