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Molecular Diversity|August 12, 2026
Multimodal deep learning with a joint uncertainty quantification scheme for drug-target interaction predictionXingyu Xu, Huilin Xie, Yun ChenMolecular Diversity|August 12, 2026
Deep learning-assisted virtual screening of a large chemical library for selective GSK3β inhibitorsTanmaykumar Varma, Pradnya Kamble, Prabha GargMolecular Diversity|August 21, 2026
Umamifusion: attention-enhanced multimodal fusion of graph and sequence features for umami peptide identificationPu Wang, Weihao Liu, Bo HangMolecular Diversity|August 20, 2026
Hyp-retro: hypernetwork-guided preference-conditioned retrosynthetic plannerJingwen Wang, Shuan Liu, Shaoye Zhang, et al.Molecular Diversity|August 29, 2026
Discovery of aloe-emodin as an antidepressant agent by targeting RANBP9Yangyang Yang, Dezhong Sun, Qingyun Jia, et al.Molecular Diversity|August 28, 2026
Integrated multi-omics, machine learning, network toxicology, and molecular docking reveal potential mechanisms underlying methyl 4-hydroxybenzoate-associated breast cancerChunhong Li, Xin Zeng, Yuhua MaoMolecular Diversity|August 30, 2026
Multi-omics, machine learning, and molecular simulation identify CD44 as a candidate target in endocrine-disrupting chemical-associated thyroid cancer progressionYifan Hu, Keshu Liu, Ting Chen, et al.Molecular Diversity|August 30, 2026
DSC-bsite: a dynamic-static collaborative multimodal graph learning method for protein-small molecule binding site predictionMinglei Dong, Dongjiang Niu, Yuanxing Peng, et al.Molecular Diversity|September 4, 2026
De novo generation and computational screening of dual-targeting short peptide inhibitors against PBP2b and PBP2x in drug-resistant Streptococcus PneumoniaeZhizhi Li, Fang Tian, Shuning Jiang, et al.Molecular Diversity|September 4, 2026
Integrating machine learning and deep learning with multiple molecular fingerprints for topoisomerase I inhibitor screening and lead identificationHuang Zeng, Xuerou Zheng, Jiayao Liu, et al.Pageof 290