An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.

Koleiev I, Stratiichuk R, Shevchuk N, Melnychenko M, Nyporko A, Todoryshyn D, Husak V, Starosyla S, Yesylevskyy S, Nafiiev A

Open source

DOI: 10.1021/acs.jcim.6c00819
Published: 2026 Jul 27
Container: Journal of chemical information and modeling
Publisher: Not recorded
Open access: yes

Credibility signals

limited evidence Score 45/100 under policy 1.0.0. This is a metadata assessment, not a judgment of the paper's conclusions.

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cautionDOI registered: No matching Crossref record was present in this response. Source: Crossref; license: CC0 metadata
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not scoredDirectory of Open Access Journals: No matching DOAJ record was present in this response. No allow-list match; this is not evidence of low credibility. Source: DOAJ; license: CC0
not scoredMEDLINE indexed: Not checked or no result supplied; no credibility inference made. Source: No authority result supplied; license: Unknown
not scoredOpenAlex core source: Not checked or no result supplied; no credibility inference made. Source: No authority result supplied; license: Unknown
not scoredKnown publisher allow-list: Not checked or no result supplied; no credibility inference made. Source: No authority result supplied; license: Unknown
not scoredROR affiliation: Not checked or no result supplied; no credibility inference made. Source: No authority result supplied; license: Unknown
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supportingOpen access status: Normalized open-access status: open. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
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not scoredPublication version: A publication version was supplied but is not scored. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer

Cite this work

BibTeX

@article{allodium:10.1021/acs.jcim.6c00819,
  title = {An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.},
  author = {Koleiev I and Stratiichuk R and Shevchuk N and Melnychenko M and Nyporko A and Todoryshyn D and Husak V and Starosyla S and Yesylevskyy S and Nafiiev A},
  year = {2026},
  journal = {Journal of chemical information and modeling},
  doi = {10.1021/acs.jcim.6c00819},
  url = {https://doi.org/10.1021/acs.jcim.6c00819}
}

RIS

TY  - JOUR
TI  - An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.
AU  - Koleiev I
AU  - Stratiichuk R
AU  - Shevchuk N
AU  - Melnychenko M
AU  - Nyporko A
AU  - Todoryshyn D
AU  - Husak V
AU  - Starosyla S
AU  - Yesylevskyy S
AU  - Nafiiev A
PY  - 2026
JO  - Journal of chemical information and modeling
DO  - 10.1021/acs.jcim.6c00819
UR  - https://doi.org/10.1021/acs.jcim.6c00819
ER  -

APA

I, K., R, S., N, S., M, M., A, N., D, T., V, H., S, S., S, Y., & A, N. (2026). An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.. Journal of chemical information and modeling. https://doi.org/10.1021/acs.jcim.6c00819

Source records

pubmed · retrieved 2026-09-25T14:19:09.943Z