Published November 24, 2025
| Version v2
Dataset
Open
A Diffusion-Based Framework for Designing Molecules in Flexible Protein Pockets
Authors/Creators
Description
Datasets for the paper: A Diffusion-Based Framework for Designing Molecules in Flexible Protein Pockets
moad.ckpt: the checkpoint file of the model trained on Binding MOAD dataset.
yuel_design.zip: source codes of YuelDesign
every_part_a.zip, every_part_b.zip: The Binding MOAD dataset.
cdk2_yueldesign.tar: the molecules generated by YuelDesign for CDK2.
cdk2_diffsbdd: the molecules generated by DiffSBDD for CDK2.
cdk2_pmdm: the molecules generated by PMDM for CDK2.
cdk2_pocket.pdb: the pocket file of CDK2.
cdk2_ref.sdf: the reference ligand file used for molecule generated with DiffSBDD.
Files
every_part_a.zip
Files
(6.3 GB)
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