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ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
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A Diffusion-Based Framework for Designing Molecules in Flexible Protein Pockets

Research datakeyboard_double_arrow_right Dataset 19 May 2025Publisher:Zenodo
Authors: Wang, Jian;

doi: 10.5281/zenodo.15467849 , 10.5281/zenodo.17702010 , 10.5281/zenodo.15467850

A Diffusion-Based Framework for Designing Molecules in Flexible Protein Pockets

Abstract

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.

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    popularity
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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average