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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)

Research datakeyboard_double_arrow_right Dataset 03 Jun 2024Publisher:ZenodoFunded by:EC | LIGATE
Authors: Wingbermühle, Sebastian; Shugaeva, Tatiana; Lindahl, Erik; Lunghini, Filippo; Biswas, Akash Deep; Talarico, Carmine;

doi: 10.5281/zenodo.11397485 , 10.5281/zenodo.11397486

Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)

Abstract

Second set of structure input files for the docking poses of the remaining 2022 protein-ligand complexes. Together with the structure files and absolute binding free energy (ABFE) estimates shared in 10.5281/zenodo.11397017, this data can be used to train a machine-learning (ML) model predicting the ABFE of binding poses of protein-ligand complexes. More background on the workflow generating the structure files and ABFE estimates is provided in 10.5281/zenodo.11397017.

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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!
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