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Journal of Chemical Information and Modeling|January 7, 2025
Dissecting Methionine Oxidation by Hydrogen Peroxide in Proteins: Thermodynamics, Kinetics, and Susceptibility DescriptorsMaria Laura De Sciscio, Fabio Centola, Simona Saporiti, et al.Journal of Chemical Information and Modeling|January 2, 2025
How Do Microbial Metabolites Interact with Their Protein Targets?Mario Astigarraga, Andrés Sánchez-Ruiz, Aminata Diop-Aw, et al.Journal of Chemical Information and Modeling|January 2, 2025
Neighborhood Topology-Aware Knowledge Graph Learning and Microbial Preference Inferring for Drug-Microbe Association PredictionJing Gu, Tiangang Zhang, Yihang Gao, et al.Journal of Chemical Information and Modeling|December 31, 2024
Estimation of Ligand Binding Free Energy Using Multi-eGOBruno Stegani, Emanuele Scalone, Fran Bačić Toplek, et al.Journal of Chemical Information and Modeling|December 6, 2024
Analog Accessibility Score (AAscore) for Rational Compound SelectionTakato Ue, Akinori Sato, Tomoyuki MiyaoJournal of Chemical Information and Modeling|December 9, 2024
Hierarchical Graph Attention Network with Positive and Negative Attentions for Improved Interpretability: ISA-PNJinyong Park, Minhi Han, Kiwoong Lee, et al.Journal of Chemical Information and Modeling|December 3, 2024
DeepAIPs-Pred: Predicting Anti-Inflammatory Peptides Using Local Evolutionary Transformation Images and Structural Embedding-Based Optimal Descriptors with Self-Normalized BiTCNsShahid Akbar, Matee Ullah, Ali Raza, et al.Journal of Chemical Information and Modeling|December 3, 2024
Streamlining Linear Free Energy Relationships of Proteins through Dimensionality Analysis and Linear ModelingMuhammad Irfan Khawar, Muhammad Arshad, Eric P Achterberg, et al.Journal of Chemical Information and Modeling|December 2, 2024
Kinase-Bench: Comprehensive Benchmarking Tools and Guidance for Achieving Selectivity in Kinase Drug DiscoveryTian-Hua Wei, Shuang-Shuang Zhou, Xiao-Long Jing, et al.Journal of Chemical Information and Modeling|December 2, 2024
All-Atom Simulations Reveal the Effect of Membrane Composition on the Signaling of the NKG2A/CD94/HLA-E Immune Receptor ComplexMartin Ljubič, Andrej Perdih, Jure BorišekPageof 909