Evidence map›Paper›PMID 39739354›Full record

ArticleProteins2026

Integrative Modeling in the Age of Machine Learning: A Summary of HADDOCK Strategies in CAPRI Rounds 47-55.

Victor Reys, Marco Giulini, Vlad Cojocaru, Anna Engel, Xiaotong Xu, Jorge Roel-Touris, Cunliang Geng, Francesco Ambrosetti, Brian Jiménez-García, Zuzana Jandova and 7 more

Abstract read
In one paragraph

Article in Proteins, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

5 citing papers in PubMed.

  1. Article
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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

17 authors.

Victor ReysBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Marco GiuliniBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.ORCID https://orcid.org/0000-0002-2691-712X
Vlad CojocaruBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Anna EngelBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Xiaotong XuBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Jorge Roel-TourisBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.ORCID https://orcid.org/0000-0002-6588-624X
Cunliang GengBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Francesco AmbrosettiBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Brian Jiménez-GarcíaBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Zuzana JandovaBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Panagiotis I KoukosBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Charlotte van NoortBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
João M C TeixeiraBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Siri C van KeulenBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Manon RéauBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Rodrigo V HonoratoBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.
Alexandre M J J BonvinBijvoet Centre for Biomolecular Research, Faculty of Science-Chemistry, Utrecht University, Utrecht, The Netherlands.ORCID https://orcid.org/0000-0001-7369-1322

Funding

Horizon 2020 Framework ProgrammeNederlandse Organisatie voor Wetenschappelijk OnderzoekNetherlands eScience Center
6 · The paper itself

Abstract

The HADDOCK team participated in CAPRI rounds 47-55 as server, manual predictor, and scorers. Throughout these CAPRI rounds, we used a plethora of computational strategies to predict the structure of protein complexes. Of the 10 targets comprising 24 interfaces, we achieved acceptable or better models for 3 targets in the human category and 1 in the server category. Our performance in the scoring challenge was slightly better, with our simple scoring protocol being the only one capable of identifying an acceptable model for Target 234. This result highlights the robustness of the simple, fully physics-based HADDOCK scoring function, especially when applied to highly flexible antibody-antigen complexes. Inspired by the significant advances in machine learning for structural biology and the dramatic improvement in our success rates after the public release of Alphafold2, we identify the integration of classical approaches like HADDOCK with AI-driven structure prediction methods as a key strategy for improving the accuracy of model generation and scoring.

Indexed as

Antigen-Antibody ComplexComputational BiologyMachine LearningMolecular Docking SimulationProteinsSoftwareHumansPrediction AlgorithmsProtein BindingProtein ConformationAntigen-Antibody ComplexProteinsantibodiesintegrative modelingprotein complex predictionprotein dockingscoring

Identifiers

PMID39739354
PMCPMC13648897

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.