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Journal of Chemical Information and Modeling|December 3, 2024
Design of Recyclable Plastics with Machine Learning and Genetic AlgorithmChureh Atasi, Joseph Kern, Rampi RamprasadJournal of Chemical Information and Modeling|December 3, 2024
Multimodal Fusion-Based Lightweight Model for Enhanced Generalization in Drug-Target Interaction PredictionJonghyun Lee, Dokyoon Kim, Dae Won Jun, et al.Journal of Chemical Information and Modeling|December 2, 2024
Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini SimulationsTristan Bereau, Luis J Walter, Joseph F RudzinskiJournal of Chemical Information and Modeling|November 27, 2024
XDock: A General Docking Method for Modeling Protein-Ligand and Nucleic Acid-Ligand InteractionsQilong Wu, Sheng-You HuangJournal of Chemical Information and Modeling|November 28, 2024
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale SimulationsMuya Xiong, Tianqing Nie, Zhewen Li, et al.Journal of Chemical Information and Modeling|November 29, 2024
GPTrans: A Biological Language Model-Based Approach for Predicting Disease-Associated Mutations in G Protein-Coupled ReceptorsXiaohua Wang, Ming Zhang, Xibei Yang, et al.Journal of Chemical Information and Modeling|December 5, 2024
Assessing the Mechanism of Rac1b: An All-Atom Simulation Study of the Alternative Spliced Variant of Rac1 Small Rho GTPaseSofia Cresca, Angela Parise, Alessandra MagistratoJournal of Chemical Information and Modeling|December 4, 2024
SmartGraph API: Programmatic Knowledge Mining in Network-Pharmacology SettingGergely Zahoránszky-Kőhalmi, Brandon Walker, Nathan Miller, et al.Journal of Chemical Information and Modeling|November 26, 2024
Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State ModelingChris Zhang, Meghan Osato, David L MobleyJournal of Chemical Information and Modeling|December 19, 2024
DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction GuidanceMasami Sako, Nobuaki Yasuo, Masakazu SekijimaPageof 909