AIDD-LiLab/Apo2Mol_Dataset

Apo2Mol Dataset This repository hosts the dataset for Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models [Paper, Github]. Overview Apo2Mol Dataset is a structure-based drug design (SBDD) resource developed for pocket-based 3D ligand generation under protein structural dynamics. It contains 24,601 paired apo-holo protein structures, along with their associated ligands and corresponding binding pockets, and includes a predefined… See the full description on the dataset page: https://huggingface.co/datasets/AIDD-LiLab/Apo2Mol_Dataset.