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ZENODO
Other literature type . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Data Paper . 2025
License: CC BY
Data sources: Datacite
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On the rise of AI technologies for virtual screening

descriptionPublicationkeyboard_double_arrow_right Data Paper , Other literature type 03 Dec 2025 English Publisher:ZenodoFunded by:EC | ALLODD
Authors: Cecchini, Marco;

doi: 10.5281/zenodo.17804167

On the rise of AI technologies for virtual screening

Abstract

Here we provide raw data to reproduce results presented in our recent manuscript "On the rise of AI technologies for virtual screening" submitted to JCIM. The data allow to: reproduce the ROC curves based on Boltz-2 predictions for all targets of the ULVSH dataset (ZIP) analyse the Boltz-2 classifications based on different sets of runtime parameters (XLS) explore the structural models predicted by Boltz-2 for all protein-ligand complexes of the ULVSH dataset (pymol sessions, PSE)

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Keywords

co-folding, ligand classification, foundational models, virtual screening, artificial intelligence, Boltz-2, drug discovery

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    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).
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    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.
    		 Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    		 Average
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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
Green
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