InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
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
A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders: DN Slenter, IMGM Hemel, CT Evelo, J Bierau…
{medRxiv, 2022}
https://doi.org/10.1101/2022.01.31.21265847
A review of molecular representation in the age of machine learning: DS Wigh, JM Goodman, AA Lapkin
{Wiley Interdisciplinary Reviews: Computational …, 2022}
https://doi.org/10.1002/wcms.1603
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}
https://doi.org/10.1016/j.drudis.2022.02.023
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network: T Nikolaienko, O Gurbych, M Druchok
{J Comp Chem 43, (2022) 10, 728-739.}
https://doi.org/10.1002/jcc.26831
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
Reconstruction of lossless molecular representations: Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
{ChemRxiv. Cambridge: Cambridge Open Engage; 2022}
https://chemrxiv.org/engage/chemrxiv/article-details/62273eb250b6211bf1ed8132
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, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden,* Katharina Nöh
{bioRxiv preprint}
https://doi.org/10.1101/2022.03.08.483448
Molecular Design Learned from the Natural Product Porphyra-334: Molecular Generation via Chemical Variational Autoencoder versus Database Mining via Similarity Search, A Comparative Study: Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura
{ACS Omega 2022, 7, 10, 8581–8590}
https://doi.org/10.1021/acsomega.1c06453
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study: MAA Ibrahim, AHM Abdelrahman, EAA Badr…
{Molecular Diversity, Published Online: 2022-02-28}
https://doi.org/10.1007/s11030-022-10389-6
ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images: XC Zhang, JC Yi, GP Yang, CK Wu, TJ Hou, DS Cao
{Briefings in Bioinformatics 23, (2022) 2, bbac033.}
https://doi.org/10.1093/bib/bbac033
Human-Readable SMILES: Translating Cheminformatics to Chemistry: Diego Garay-Ruiz, Carles Bo
{ChemRxiv. Cambridge: Cambridge Open Engage; 2021;}
https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833
Reaction SPL-extension of a public document markup standard to chemical reactions: G Schadow, Y Borodina, V Delannée, WD Ihlenfeldt…
{ChemRxiv. Cambridge: Cambridge Open Engage; 2022}
https://chemrxiv.org/engage/chemrxiv/article-details/61e873330121b948b03266f2
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
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
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
Drug repurposing approaches and validation through DISNET data: E Ugarte Carro
{Biblioteca ETSI Agrónomos (2022)}
https://oa.upm.es/69193/
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
A review of molecular representation in the age of machine learning: DS Wigh, JM Goodman, AA Lapkin
{Wiley Interdisciplinary Reviews: Computational …, 2022}
https://doi.org/10.1002/wcms.1603