Fuelling the Digital Chemistry Revolution with Language Models

Autor: Antonio Cardinale, Alessandro Castrogiovanni, Theophile Gaudin, Joppe Geluykens, Teodoro Laino, Matteo Manica, Daniel Probst, Philippe Schwaller, Aleksandros Sobczyk, Alessandra Toniato, Alain C. Vaucher, Heiko Wolf, Federico Zipoli

Publikováno v: CHIMIA, Vol 77, Iss 7/8 (2023)

The RXN for Chemistry project, initiated by IBM Research Europe – Zurich in 2017, aimed to develop a series of digital assets using machine learning techniques to promote the use of data-driven methodologies in synthetic organic chemistry. This res

Externí odkaz: https://doaj.org/article/a7d5d4b484f54709884821f7a8e58eba

An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries

Autor: Tom Dekker, Mathilde A. C. H. Janssen, Christina Sutherland, Rene W. M. Aben, Hans W. Scheeren, Daniel Blanco-Ania, Floris P. J. T. Rutjes, Maikel Wijtmans, Iwan J. P. de Esch

Publikováno v: ACS Medicinal Chemistry Letters, 14, 583-590
Dekker, T, Janssen, M A C H, Sutherland, C, Aben, R W M, Scheeren, H W, Blanco-Ania, D, Rutjes, F P J T, Wijtmans, M & de Esch, I J P 2023, ' An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries ', ACS medicinal chemistry letters, vol. 14, no. 5, pp. 583-590 . https://doi.org/10.1021/acsmedchemlett.2c00503
ACS Medicinal Chemistry Letters, 14, 5, pp. 583-590

The recent success of fragment-based drug discovery (FBDD) is inextricably linked to adequate library design. To guide the design of our fragment libraries, we have constructed an automated workflow in the open-source KNIME software. The workflow con

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f290b95a10c644f2244897f62175c70
https://doi.org/10.1021/acsmedchemlett.2c00503

'Candidatus Hydrogenisulfobacillus filiaventi' strain R50 gen. nov. sp. nov., a highly efficient producer of extracellular organic compounds from H-2 and CO2

Autor: Hogendoorn, Carmen, Pol, Arjan, Graaf, R.M. de, White, P.B., Mesman, R., Galen, Peter M. van, Alen, Theo A. van, Cremers, Geert, Jansen, Robert S., Jetten, Mike S.M., Camp, Huub J.M. Op den

Publikováno v: Frontiers in Microbiology, 14, 1-16
Frontiers in Microbiology, 14, pp. 1-16

Production of organic molecules is largely depending on fossil fuels. A sustainable alternative would be the synthesis of these compounds from CO2 and a cheap energy source, such as H2, CH4, NH3, CO, sulfur compounds or iron(II). Volcanic and geother

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af7ab892d4640194110de6cac4db22db
https://hdl.handle.net/2066/292305

Characterization of Elusive Reaction Intermediates Using Infrared Ion Spectroscopy: Application to the Experimental Characterization of Glycosyl Cations

Autor: Floor ter Braak, Hidde Elferink, Kas J. Houthuijs, Jos Oomens, Jonathan Martens, Thomas J. Boltje

Publikováno v: Accounts of Chemical Research, 55, 1669-1679
Accounts of Chemical Research, 55, 12, pp. 1669-1679

A detailed understanding of the reaction mechanism(s) leading to stereoselective product formation is crucial to understanding and predicting product formation and driving the development of new synthetic methodology. One way to improve our understan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04b97408121e3dc3678c34f5f9921136
https://doi.org/10.1021/acs.accounts.2c00040

Structure–Activity Relationship of Metabolic Sialic Acid Inhibitors and Labeling Reagents

Autor: Sam J. Moons, Emiel Rossing, Mathilde A. C. H. Janssen, Torben Heise, Christian Büll, Gosse J. Adema, Thomas J. Boltje

Publikováno v: Acs Chemical Biology, 17, 590-597
Acs Chemical Biology, 17, 3, pp. 590-597

Sialic acids cap the glycans of cell surface glycoproteins and glycolipids. They are involved in a multitude of biological processes, and aberrant sialic acid expression is associated with several pathologies, such as cancer. Strategies to interfere

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3517422fdc094ceb910a05b0c6bf246e
https://doi.org/10.1021/acschembio.1c00868