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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
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Improved structural modelling of antibodies and their complexes with clustered diffusion ensembles

Authors: Giulini, Marco; Bonvin, Alexandre M.J.J.; Xu, Xiaotong;

Improved structural modelling of antibodies and their complexes with clustered diffusion ensembles

Abstract

The dataset contains the data used in the paper "Improved structural modelling of antibodies and their complexes with clustered diffusion ensembles". More specifically, the following files are available: colabfold.zip : list of colabfold_batch results for the 54 antibodies discussed in the manuscript alphaflow.zip : directory containing AlphaFlow ensembles for the 54 antibodies discussed in the manuscript (1000 models per PDB) colabfold_antigen.zip : directory containing the colabfold_batch results for the 17 PDBs with low H3 loop PLDDT (low-80 dataset, see manuscript). Here the sequence of the antigen is also provided. clustered_alphaflow_ensembles.zip : directory containing all the used clustered AlphaFlow ensembles for the 17 PDBs part of the LOW-80 dataset. 7*.tgz : files with all the docking runs described in the manuscript several bash script are also available. They allow one to reproduce the results obtained in the paper. In order to use them: clone the repository https://github.com/haddocking/alphaflow-antibodies/ and follow the installation instructions download all the zip and script files in the data directory of the downloaded repository (https://github.com/haddocking/alphaflow-antibodies/tree/main/data) unzip the compressed zip files execute the scripts in this order: colabfold_analysis_cmds.sh / colabfold_heavy_analysis_cmds colabfold_antigen_analysis_cmds / colabfold_antigen_heavy_analysis_cmds alphaflow_analysis_cmds alphaflow_clustered_ensemble_lines

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Keywords

diffusion models, antibodies, protein ensembles, molecular docking, clustering

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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
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