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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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NextTopDocker

Authors: TRUONG, Cao Minh; Ballester, Pedro J.; Taboureau, Olivier; Tran-Nguyen, Viet-Khoa;

NextTopDocker

Abstract

NextTopDocker, a largest-scale, up-to-date (as of May 2025), and fully open-access data set of 19,239 PDB-derived protein-ligand complexes, split into 14,038 training and 5,201 test entries via a strict cold-ligand strategy, together with nine ligand-similarity-aware training subsets, provides a challenging, diverse, and reproducible foundation for evaluating pose generation and docking performance. On this benchmark dataset, our simple logistic regression models, LogReg (x%), trained on Smina and GNINA 1.3 scores from chemically dissimilar ligands and applied to Smina-generated poses, achieved docking power comparable to or exceeding that of the four SOTA end-to-end ML docking tools (DeepDock, Interformer, SurfDock, and Uni-Mol Docking v.2).

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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