SciencePapers

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 Science 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. Science https://doi.org/10.1107/S2052252522000665

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. AI/ML https://doi.org/10.1002/jcc.26831

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 AI/ML https://doi.org/10.1016/j.drudis.2022.02.023

Drug repurposing approaches and validation through DISNET data E Ugarte Carro Biblioteca ETSI Agrónomos (2022) Drug Discovery https://oa.upm.es/69193/

WikiPathways: Integrating Pathway Knowledge with Clinical Data DN Slenter, M Kutmon, EL Willighagen … Guide to the Diagnosis, Treatment, and …, 2022 Drug Discovery https://link.springer.com/chapter/10.1007/978-3-030-67727-5_73

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)  Science 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 Science https://doi.org/10.1101/2022.02.11.480137

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 Development https://chemrxiv.org/engage/chemrxiv/article-details/61e873330121b948b03266f2

Human-Readable SMILES: Translating Cheminformatics to Chemistry Diego Garay-Ruiz, Carles Bo ChemRxiv. Cambridge: Cambridge Open Engage; 2021; Development https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833