Jun, 2024
Smiles2Dock: 用于基于机器学习的分子对接的开放大规模多任务数据集
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking
Thomas Le Menestrel, Manuel Rivas
TL;DRDocking is a crucial component in drug discovery, and Smiles2Dock is an open large-scale multi-task dataset for molecular docking, enabling researchers to benchmark ML-based docking approaches using AlphaFold proteins and diverse ligands from the ChEMBL database.