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Journal of Chemical Information and Modeling|November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling StudySimone Aureli, Francesco Bellina, Valerio Rizzi, et al.Journal of Chemical Information and Modeling|November 8, 2024
DSDPFlex: Flexible-Receptor Docking with GPU AccelerationChengwei Dong, Yu-Peng Huang, Xiaohan Lin, et al.Journal of Chemical Information and Modeling|November 8, 2024
Data-Based Prediction of Redox Potentials via Introducing Chemical Features into the Transformer ArchitectureZhan Si, Deguang Liu, Wan Nie, et al.Journal of Chemical Information and Modeling|February 21, 2025
GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL ScoresChristian Fellinger, Thomas Seidel, Benjamin Merget, et al.Journal of Chemical Information and Modeling|February 23, 2025
Predicting Antimicrobial Class Specificity of Small Molecules Using Machine LearningYojana Gadiya, Olga Genilloud, Ursula Bilitewski, et al.Journal of Chemical Information and Modeling|February 25, 2025
SynthMol: A Drug Safety Prediction Framework Integrating Graph Attention and Molecular Descriptors into Pre-Trained Geometric ModelsZidong Su, Rong Zhang, Xiaoyu Fan, et al.Journal of Chemical Information and Modeling|February 24, 2025
Head-to-Tail Cyclization Enhances Ice-Growth Inhibition by Linear Threonine OligomersHaipeng Wang, Xuyang Liu, Wensheng Cai, et al.Journal of Chemical Information and Modeling|February 28, 2025
Applying Molecular Dynamics Simulations to Unveil the Anisotropic Growth Mechanism of Gold Nanorods: Advances and PerspectivesJosé Adriano da Silva, Paulo Augusto Netz, Mario Roberto MeneghettiJournal of Chemical Information and Modeling|February 14, 2025
The Need for Continuing Blinded Pose- and Activity Prediction BenchmarksChristian Kramer, John Chodera, Kelly L Damm-Ganamet, et al.Journal of Chemical Information and Modeling|February 18, 2025
T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific AlignmentGregory W Kyro, Anthony M Smaldone, Yu Shee, et al.Pageof 909