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Journal of Cheminformatics|September 9, 2016
Ligand-based virtual screening interface between PyMOL and LiSiCAAthira Dilip, Samo Lešnik, Tanja Štular, et al.Journal of Cheminformatics|October 8, 2021
Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifierJennifer Handsel, Brian Matthews, Nicola J Knight, et al.Journal of Cheminformatics|April 13, 2022
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main proteaseSimon Bray, Tim Dudgeon, Rachael Skyner, et al.Journal of Cheminformatics|December 9, 2023
HybridGCN for protein solubility prediction with adaptive weighting of multiple featuresLong Chen, Rining Wu, Feixiang Zhou, et al.Journal of Cheminformatics|November 22, 2023
On the difficulty of validating molecular generative models realistically: a case study on public and proprietary dataKoichi Handa, Morgan C Thomas, Michiharu Kageyama, et al.Journal of Cheminformatics|November 24, 2023
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classificationDaniel ProbstJournal of Cheminformatics|November 18, 2023
HD_BPMDS: a curated binary pattern multitarget dataset of Huntington's disease-targeting agentsSven Marcel Stefan, Jens Pahnke, Vigneshwaran NamasivayamJournal of Cheminformatics|November 2, 2023
EasyDock: customizable and scalable docking toolGuzel Minibaeva, Aleksandra Ivanova, Pavel PolishchukJournal of Cheminformatics|September 15, 2023
rMSIfragment: improving MALDI-MSI lipidomics through automated in-source fragment annotationGerard Baquer, Lluc Sementé, Pere Ràfols, et al.Journal of Cheminformatics|August 28, 2023
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptorsMarina Gorostiola González, Remco L van den Broek, Thomas G M Braun, et al.Pageof 137