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Journal of Chemical Information and Modeling|October 16, 2025
MolAgent: Biomolecular Property Estimation in the Agentic EraJose Carlos Gómez-Tamayo, Joris Tavernier, Roy Aerts, et al.Journal of Chemical Information and Modeling|October 15, 2025
FibrilGen: A Python Package for Atomistic Modeling of Peptide β-Sheet NanostructuresChao-Yu Yang, Aline F Miller, Alberto Saiani, et al.Journal of Chemical Information and Modeling|October 16, 2025
Chemical Space of Molecular Nanomotors: Optimizing Photochemical Properties for One- and Two-Photon ApplicationsAlexander Javier Mielke, Alexander Scrimgeour, Enrico TapaviczaJournal of Chemical Information and Modeling|October 13, 2025
Mechanistic Basis for GPCR Phosphorylation-Dependent Allosteric Signaling Specificity of β-Arrestin 1 and 2Midhun K Madhu, Rajesh K MurarkaJournal of Chemical Information and Modeling|October 7, 2025
TCN-RDP: Predicting Drug-Induced Liver Injury from Time-Series Toxicogenomic DataZhongyan Zhao, Bin Li, Haochen Zuo, et al.Journal of Chemical Information and Modeling|October 3, 2025
Clustering and Analyzing Ensembles of Residue Interaction Networks from Molecular Dynamics SimulationsLeon Franke, Christine PeterJournal of Chemical Information and Modeling|October 3, 2025
ML-PLA: Enhancing Protein-Ligand Binding Affinity Prediction with Microenvironment and Long-Range Interaction-Aware Graph Neural NetworksYajie Meng, Zhuang Zhang, Jincan Li, et al.Journal of Chemical Information and Modeling|October 10, 2025
GLA-Synergy: An Interpretable Global-Local Adaptive Framework for Drug Synergy Prediction in Cancer TreatmentLizhi Deng, Shiyu Yan, Jiaoxing Yang, et al.Journal of Chemical Information and Modeling|October 10, 2025
Mapping Context-Aware Phosphosite Regulation of Protein-Protein Interactions Using Deep Learning and Pan-Cancer ProteomicsMingyue Cai, Yuqing Xiao, Jiani Zheng, et al.Journal of Chemical Information and Modeling|September 26, 2025
Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary FibrosisLikun Zhao, Huanxiang Liu, Xiaojun Yao, et al.Pageof 909