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GenSMILES: An enhanced validity conscious representation for inverse design of molecules
Arun Singh Bhadwal, Kamal Kumar, Neeraj Kumar, Knowledge-Based Systems, V 268 (2023) 110429, ISSN 0950-7051
DOI: https://doi.org/10.1016/j.knosys.2023.110429
Full Citation ; more papers on: Development

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
Full Citation ; more papers on: AI/ML

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

Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence
Henrique dos Santos Silva, Dissertation for Master's Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal
DOI: http://hdl.handle.net/10451/56544
Full Citation ; more papers on: AI/ML

Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication
JC Schmid, Ph D Dissertation; Mathematics and Natural Sciences. Eberhard Karls University of Tübingen.
DOI: https://tobias-lib.ub.uni-tuebingen.de/xmlui/bitstream/handle/10900/137947/Dissertation_Schmid.pdf?sequence=2&isAllowed=y
Full Citation ; more papers on: Science

Automatic kinetic model generation: a novel modeling approach for liquid-phase processes
Gust Popelier, Dissertation for Master of Science in Chemical Engineering, Ghent U (2022).
DOI:
Full Citation ; more papers on: Science

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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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
Full Citation ; more papers on: Science