InChI: open-source chemical structure representation algorithm

SciencePapers Data Dump

ChemicalX: A Deep Learning Library for Drug Pair Scoring
B Rozemberczki, CT Hoyt, A Gogleva, P Grabowski…, arXiv preprint arXiv …, 2022
DOI: https://doi.org/10.48550/arXiv.2202.05240
Full Citation ; more papers on: Drug Discovery
The LOTUS initiative for open knowledge management in natural products research
Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson Is a corresponding author , Pierre-Marie Allard, research eLife 11:e70780 (2022).https://doi.org/10.7554/eLife.70780
DOI: https://doi.org/10.7554/eLife.70780
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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
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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