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Journal of Cheminformatics|February 27, 2026
Graph-based transformer to predict the octanol-water partition coefficientVyacheslav Grigorev, Nikita Serov, Timur Gimadiev, et al.Journal of Cheminformatics|February 10, 2026
Word embeddings as autonomous predictors in materials design-the effect of inherent variability on information transferJana Radaković, Katarina Batalović, Nikola NovakovićJournal of Cheminformatics|February 20, 2026
How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative studyJianmin Li, Rongling Gu, Shijie Du, et al.Journal of Cheminformatics|March 2, 2026
Data curation in cheminformatics: importance and implementationTsuyoshi Esaki, Kazuyoshi IkedaJournal of Cheminformatics|March 18, 2026
Evolve with your research: stepwise system evolution from document-driven to fact-centric research data management in materials scienceVictor Dudarev, Alfred LudwigJournal of Cheminformatics|December 21, 2016
Prediction of reacting atoms for the major biotransformation reactions of organic xenobioticsAnastasia V Rudik, Alexander V Dmitriev, Alexey A Lagunin, et al.Journal of Cheminformatics|April 19, 2014
On InChI and evaluating the quality of cross-reference linksJakub Galgonek, Jiří VondrášekJournal of Cheminformatics|April 4, 2014
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?Rajarshi Guha, José L Medina-FrancoJournal of Cheminformatics|April 4, 2014
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexesStefan Bietz, Sascha Urbaczek, Benjamin Schulz, et al.Journal of Cheminformatics|November 22, 2016
ClassyFire: automated chemical classification with a comprehensive, computable taxonomyYannick Djoumbou Feunang, Roman Eisner, Craig Knox, et al.Pageof 137