Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.

Kittelson KS, Martins ACF, Santos RP, Celante G, da Silva Gomes R

DOI: 10.1007/s10822-026-00849-8
Published: 2026 Jun 1
Container: Journal of computer-aided molecular design
Publisher: Not recorded
Open access: yes

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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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Cite this work

BibTeX

@article{allodium:10.1007/s10822-026-00849-8,
  title = {Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.},
  author = {Kittelson KS and Martins ACF and Santos RP and Celante G and da Silva Gomes R},
  year = {2026},
  journal = {Journal of computer-aided molecular design},
  doi = {10.1007/s10822-026-00849-8},
  url = {https://doi.org/10.1007/s10822-026-00849-8}
}

RIS

TY  - JOUR
TI  - Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.
AU  - Kittelson KS
AU  - Martins ACF
AU  - Santos RP
AU  - Celante G
AU  - da Silva Gomes R
PY  - 2026
JO  - Journal of computer-aided molecular design
DO  - 10.1007/s10822-026-00849-8
UR  - https://doi.org/10.1007/s10822-026-00849-8
ER  -

APA

KS, K., ACF, M., RP, S., G, C., & R, D. S. G. (2026). Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.. Journal of computer-aided molecular design. https://doi.org/10.1007/s10822-026-00849-8

Source records

pubmed · retrieved 2026-09-26T15:18:43.877Z