Evidence map›Paper›PMID 38588243›Full record

ArticleAngewandte Chemie (International ed. in English)2024

A Computational Pipeline for Accurate Prioritization of Protein-Protein Binding Candidates in High-Throughput Protein Libraries.

Arup Mondal, Bhumika Singh, Roland H Felkner, Anna De Falco, Gvt Swapna, Gaetano T Montelione, Monica J Roth, Alberto Perez

Abstract read
In one paragraph

Article in Angewandte Chemie (International ed. in English), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.

0numbers the graph read from it
0cells of the map it votes in
10citing 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

10 citing papers in PubMed.

  1. Review
  2. Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains.Journal of chemical information and modeling · 2026
    Article
  3. Article
  4. Article
  5. Peptide-based drug design using generative AI.Chemical communications (Cambridge, England) · 2026
    Review
  6. Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains.bioRxiv : the preprint server for biology · 2025
    Article
  7. Article
  8. MELD in Action: Harnessing Data to Accelerate Molecular Dynamics.Journal of chemical information and modeling · 2025
    Review
  9. High-throughput discovery of inhibitory protein fragments with AlphaFold.Proceedings of the National Academy of Sciences of the United States of America · 2025
    Article
  10. High-throughput discovery of inhibitory protein fragments with AlphaFold.bioRxiv : the preprint server for biology · 2024
    Article
4 · The record

Corrections and comments

5 · Who and what money

Authors and funding

8 authors.

Arup MondalDepartment of Chemistry and Quantum Theory Project, University of Florida, Leigh Hall 240, Gainesville, FL, USA.ORCID 0000-0002-8970-3380
Bhumika SinghDepartment of Chemistry and Quantum Theory Project, University of Florida, Leigh Hall 240, Gainesville, FL, USA.
Roland H FelknerDepartment of Pharmacology, Rutgers-Robert Wood Johnson Medical School, 675 Hoes Lane Rm 636, Piscataway, NJ 08854, USA.
Anna De FalcoDepartment of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
Gvt SwapnaDepartment of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
Gaetano T MontelioneDepartment of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.ORCID 0000-0002-9440-3059
Monica J RothDepartment of Pharmacology, Rutgers-Robert Wood Johnson Medical School, 675 Hoes Lane Rm 636, Piscataway, NJ 08854, USA.ORCID 0000-0002-2219-0402
Alberto PerezDepartment of Chemistry and Quantum Theory Project, University of Florida, Leigh Hall 240, Gainesville, FL, USA.ORCID 0000-0002-5054-5338

Funding

Targeting retroviral and virus-like particles for gene and protein deliveryR35GM122518 · NIGMS · RUTGERS BIOMEDICAL AND HEALTH SCIENCES · PI Monica J. Roth · 2017 to 2026
$5.5M
Hybrid Methods for Dynamic Structure Analysis of Proteins from Pathogenic MicroorganismsR35GM141818 · NIGMS · RENSSELAER POLYTECHNIC INSTITUTE · PI MONTELIONE, GAETANO T · 2021 to 2025
$3.3M
Targeting the ET domain of BET proteins: specificity and selectivityR01GM149646 · NIGMS · UNIVERSITY OF FLORIDA · PI Alberto Perez · 2023 to 2026
$1.2M
NIGMS NIH HHS GM122518NIGMS NIH HHS GM141818NIGMS NIH HHS R01 GM149646NIGMS NIH HHS R01GM149646NIGMS NIH HHS R35 GM122518NIGMS NIH HHS R35 GM141818
6 · The paper itself

Abstract

Identifying the interactome for a protein of interest is challenging due to the large number of possible binders. High-throughput experimental approaches narrow down possible binding partners but often include false positives. Furthermore, they provide no information about what the binding region is (e.g., the binding epitope). We introduce a novel computational pipeline based on an AlphaFold2 (AF) Competitive Binding Assay (AF-CBA) to identify proteins that bind a target of interest from a pull-down experiment and the binding epitope. Our focus is on proteins that bind the Extraterminal (ET) domain of Bromo and Extraterminal domain (BET) proteins, but we also introduce nine additional systems to show transferability to other peptide-protein systems. We describe a series of limitations to the methodology based on intrinsic deficiencies of AF and AF-CBA to help users identify scenarios where the approach will be most useful. Given the method's speed and accuracy, we anticipate its broad applicability to identify binding epitope regions among potential partners, setting the stage for experimental verification.

Indexed as

Protein BindingProteinsHigh-Throughput Screening AssaysPeptide LibraryPeptide LibraryProteinsAlphaFoldBETBICRAprotein-peptide interactionsprotein-protein interactions

Identifiers

PMID38588243
PMCPMC11544546

What Socratic holds

Textmetadata
LicenceTDM
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 Socratic graph.