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Journal of Cheminformatics|November 19, 2024
A systematic review of deep learning chemical language models in recent eraHector Flores-Hernandez, Emmanuel Martinez-LedesmaJournal of Cheminformatics|November 6, 2024
Milestones in chemoinformatics: global view of the fieldJürgen BajorathJournal of Cheminformatics|October 30, 2024
GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitorsCandra Zonyfar, Soualihou Ngnamsie Njimbouom, Sophia Mosalla, et al.Journal of Cheminformatics|October 29, 2024
A comprehensive comparison of deep learning-based compound-target interaction prediction models to unveil guiding design principlesSina Abdollahi, Darius P Schaub, Madalena Barroso, et al.Journal of Cheminformatics|November 13, 2025
Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity informationMinsu Park, Yewon Shin, Hyunho Kim, et al.Journal of Cheminformatics|November 4, 2025
Accurate structure-activity relationship prediction of antioxidant peptides using a multimodal deep learning frameworkHuynh Anh Duy, Tarapong SrisongkramJournal of Cheminformatics|October 31, 2025
Measuring Chemical LLM robustness to molecular representations: a SMILES variation-based frameworkVeronika Ganeeva, Kuzma Khrabrov, Artur Kadurin, et al.Journal of Cheminformatics|October 15, 2025
PURE: policy-guided unbiased REpresentations for structure-constrained molecular generationAbhor Gupta, Barathi Lenin, Sean Current, et al.Journal of Cheminformatics|October 15, 2025
Reverse engineering molecules from fingerprints through deterministic enumeration and generative modelsPhilippe Meyer, Thomas Duigou, Guillaume Gricourt, et al.Journal of Cheminformatics|October 2, 2025
Chemical classification program synthesis using generative artificial intelligenceChristopher J Mungall, Adnan Malik, Daniel R Korn, et al.Pageof 137