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Journal of Chemical Information and Modeling|February 19, 2025
RAG_MCNNIL6: A Retrieval-Augmented Multi-Window Convolutional Network for Accurate Prediction of IL-6 Inducing EpitopesCheng-Che Chuang, Yu-Chen Liu, Wei-En Jhang, et al.Journal of Chemical Information and Modeling|November 6, 2024
Latin American Natural Product Database (LANaPDB): An UpdateAlejandro Gómez-García, Daniel A Acuña Jiménez, William J Zamora, et al.Journal of Chemical Information and Modeling|November 6, 2024
StaPep: An Open-Source Toolkit for Structure Prediction, Feature Extraction, and Rational Design of Hydrocarbon-Stapled PeptidesZhe Wang, Jianping Wu, Mengjun Zheng, et al.Journal of Chemical Information and Modeling|November 4, 2024
Understanding and Predicting Ligand Efficacy in the μ-Opioid Receptor through Quantitative Dynamical Analysis of Complex StructuresGabriel T Galdino, Olivier Mailhot, Rafael NajmanovichJournal of Chemical Information and Modeling|November 5, 2024
ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET PredictionYuzhi Xu, Xinxin Liu, Wei Xia, et al.Journal of Chemical Information and Modeling|October 30, 2024
Unravelling the Complexity of Amyloid Peptide Core InterfacesMáté Sulyok-Eiler, Veronika Harmat, András PerczelJournal of Chemical Information and Modeling|October 31, 2024
MOFSynth: A Computational Tool toward Synthetic Likelihood Predictions of MOFsCharalampos G Livas, Pantelis N Trikalitis, George E FroudakisJournal of Chemical Information and Modeling|November 17, 2025
Best Practices for Machine Learning-Assisted Protein EngineeringFabio Herrera-Rocha, David Medina-Ortiz, Fabian Mauz, et al.Journal of Chemical Information and Modeling|November 6, 2025
RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular DesignXiaobo Lin, Debsindhu Bhowmik, Logan T Kearney, et al.Journal of Chemical Information and Modeling|November 4, 2025
Efficient Generation of Protein and Protein-Protein Complex Dynamics via SE(3)-Parameterized Diffusion ModelsKai Xu, Jianmin Wang, Mingquan Liu, et al.Pageof 909