NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z
Binding curve simulation and experimental data fitting for multi component protein-ligand systems
ExplainBind: Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions
Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
Visualizing the Equilibrium and Kinetics of Protein-Ligand Binding and Competitive Binding
Adaptive multimodal fusion pipeline for residue-level ligand-binding site prediction using CLAPE-SMB and ScanNet.
Public repository with code and data to replicate the study reported in https://doi.org/10.26434/chemrxiv.15003308/v1
Патентный анализатор для автоматического извлечения данных о связывании лигандов с белками из патентов с использованием ИИ. Создает открытый набор данных с количественными показателями связывания, мишенями и SMILES-структурами, дополняющий коммерческие базы.
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