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Journal of Cheminformatics|April 4, 2025
Clc-db: an open-source online database of chiral ligands and catalystsGufeng Yu, Kaiwen Yu, Xi Wang, et al.Journal of Cheminformatics|April 28, 2025
Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloidsSarah Szwarc, Adriano Rutz, Kyungha Lee, et al.Journal of Cheminformatics|April 29, 2025
E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assaysVincenzo Palmacci, Yasmine Nahal, Matthias Welsch, et al.Journal of Cheminformatics|April 23, 2025
GESim: ultrafast graph-based molecular similarity calculation via von Neumann graph entropyHiroaki Shiokawa, Shoichi Ishida, Kei TerayamaJournal of Cheminformatics|April 21, 2025
Activity cliff-aware reinforcement learning for de novo drug designXiuyuan Hu, Guoqing Liu, Yang Zhao, et al.Journal of Cheminformatics|April 21, 2025
Learning motif features and topological structure of molecules for metabolic pathway predictionJianguo Hu, Yiqing Zhang, Jinxin Xie, et al.Journal of Cheminformatics|March 27, 2025
Publishing neural networks in drug discovery might compromise training data privacyFabian P Krüger, Johan Östman, Lewis Mervin, et al.Journal of Cheminformatics|May 19, 2025
Assessing interaction recovery of predicted protein-ligand posesDavid Errington, Constantin Schneider, Cédric Bouysset, et al.Journal of Cheminformatics|May 19, 2025
Advantages of two quantum programming platforms in quantum computing and quantum chemistryPei-Hua Wang, Wei-Yeh Wu, Che-Yu Lee, et al.Journal of Cheminformatics|May 21, 2025
Machine learning-driven generation and screening of potential ionic liquids for cellulose dissolutionMengyang Qu, Gyanendra Sharma, Naoki Wada, et al.Pageof 137