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Journal of Cheminformatics|August 23, 2024
Deep learning of multimodal networks with topological regularization for drug repositioningYuto Ohnuki, Manato Akiyama, Yasubumi SakakibaraJournal of Cheminformatics|August 2, 2024
A novel multitask learning algorithm for tasks with distinct chemical space: zebrafish toxicity prediction as an exampleRun-Hsin Lin, Pinpin Lin, Chia-Chi Wang, et al.Journal of Cheminformatics|October 7, 2024
Insights into predicting small molecule retention times in liquid chromatography using deep learningYuting Liu, Akiyasu C Yoshizawa, Yiwei Ling, et al.Journal of Cheminformatics|May 5, 2025
Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph)Mehrsa Mardikoraem, Joelle N Eaves, Theodore Belecciu, et al.Journal of Cheminformatics|May 4, 2025
Leveraging AI to explore structural contexts of post-translational modifications in drug bindingKirill E Medvedev, R Dustin Schaeffer, Nick V GrishinJournal of Cheminformatics|April 1, 2025
Predictive modeling of visible-light azo-photoswitches' properties using structural featuresSaid Byadi, P K Hashim, Pavel SidorovJournal of Cheminformatics|March 29, 2025
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug designAlan Kai Hassen, Martin Šícho, Yorick J van Aalst, et al.Journal of Cheminformatics|April 8, 2025
A beginner's approach to deep learning applied to VS and MD techniquesStijn D'Hondt, José Oramas, Hans De WinterJournal of Cheminformatics|April 4, 2025
The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovationChristoph SteinbeckJournal of Cheminformatics|April 11, 2025
Unveiling polyphenol-protein interactions: a comprehensive computational analysisSamo Lešnik, Marko Jukić, Urban BrenPageof 137