Results 71 to 80 of about 12,257 (212)

Application of Transformers in Cheminformatics

Journal of Chemical Information and Modeling
By accelerating time-consuming processes with high efficiency, computing has become an essential part of many modern chemical pipelines. Machine learning is a class of computing methods that can discover patterns within chemical data and utilize this knowledge for a wide variety of downstream tasks, such as property prediction or substance generation ...
Kha-Dinh Luong, Ambuj K. Singh
openaire   +2 more sources

Journal of Cheminformatics - Volume 3 [PDF]

, 2013
Collection of all CC-BY-licensed Volume 3 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

A Brief Review of Machine Learning-Based Bioactive Compound Research

Applied Sciences, 2022
Bioactive compounds are often used as initial substances for many therapeutic agents. In recent years, both theoretical and practical innovations in hardware-assisted and fast-evolving machine learning (ML) have made it possible to identify desired ...
Jihye Park, Bo Ram Beck, Hoo Hyun Kim, Sangbum Lee, Keunsoo Kang   +4 more
doaj   +1 more source

Enhancing Understanding in Biochemistry Using 3D Printing and Cheminformatics Technologies: A Student Perspective [PDF]

, 2019
Students often approach biochemistry with a degree of trepidation with many considering it one of the more difficult subjects. This is, in part, due to the necessity of making visual images of submicroscopic concepts. Molecular interactions underpin most
Anna E. Lohning, Shailandra Dukie, Dukie, Shailendra, Hall, Susan, Anoopkumar-Dukie, Shailandra, Lohning, Anna Elizabeth, Lohning, Anna E, Susan Hall   +7 more
core   +1 more source

In Silico to In Cerebro—Development of the Orexin Receptor Antagonist “Photorexant” for Photomodulation In Vitro and in Mouse Brains

Angewandte Chemie International Edition, EarlyView.
Following a structure‐based design approach, photoswitchable derivatives of the FDA‐approved drug suvorexant were designed, docked, synthesized, and characterized pharmacologically at the orexin 1 and 2 receptors (OX1R and OX2R). Optimized “photorexant” showed up to an 11‐fold difference in IC50 between photoisomers, enabled dynamic and reversible ...
Marcus Angermann, Marie H. Deventer, Vicente Ledesma‐Martin, Nuno Martinho, Alix Flake, Silvia Mori, Angel Nuñez, Jaime Pignatelli, Rita C. Guedes, Christophe P. Stove, Michael Decker   +10 more
wiley   +1 more source

Journal of Cheminformatics - Volume 4 [PDF]

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Journal of Cheminformatics - Volume 2 [PDF]

, 2013
Collection of all CC-BY-licensed Volume 2 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

AutoVap: An Interactive Machine Learning Tool for Predicting the Standard Enthalpy of Vaporization

Chemie Ingenieur Technik, EarlyView.
AutoVap (https://autovap.jfcaetano.com) is a web app that predicts ΔvapHm° from SMILES using an RDKit‐based ML model, giving accurate, interpretable results with uncertainty across diverse molecules. ABSTRACT This communication introduces AutoVap (https://autovap.jfcaetano.com), an interactive web application for predicting the standard molar enthalpy ...
José Ferraz‐Caetano
wiley   +1 more source

Journal of Cheminformatics - Volume 5 [PDF]

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility

Angewandte Chemie, Volume 138, Issue 30, 20 July 2026.
Epimer discrimination remains challenging due to subtle NMR differences. Here, we propose a methodology based on 13C‐RCSA and RDC anisotropic parameters, enabling the assignment of two flexible tetraprenyltoluquinol epimers (1a and 1b) with remote stereoclusters.
Juan Carlos C. Fuentes‐Monteverde, Abel M. Forero, Nilamoni Nath, Antonio Hernández Daranas, Carlos Jiménez, Jaime Rodríguez, Christian Griesinger   +6 more
wiley   +2 more sources