ArticleScientific data2024
A comprehensive dataset of protein-protein interactions and ligand binding pockets for advancing drug discovery.
Article in Scientific data, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Explainable AI reveals the allosteric blind spot in protein-ligand binding predictions.Cell reports. Physical science · 2026Article
- Integrated Framework for Probing Multimodal Protein Foundation Models with Structure-Functional Interpretability Analysis in Detection of Allosteric Binding Sites.bioRxiv : the preprint server for biology · 2026Article
- Pep2Mol: 3D Molecule Generation Targeting Protein-Protein Interfaces with Diffusion Models.bioRxiv : the preprint server for biology · 2026Article
- Cheminformatic analysis of protein surfaces provides binding site insights and informs identification strategies.Future medicinal chemistry · 2025Article
- Exploring propolis-derived compounds as quorum sensing inhibitors for Candida albicans: a molecular docking and dynamics simulations study.Scientific reports · 2025Article
- InDeepNet: a web platform for predicting functional binding sites in proteins using InDeep.Nucleic acids research · 2025Article
- Quantum neural networks meet federated learning for DNA mutation prediction.Computational and structural biotechnology journal · 2025Article
- Protein interaction explorer (PIE): a comprehensive platform for navigating protein-protein interactions and ligand binding pockets.Bioinformatics (Oxford, England) · 2024Article
- A comprehensive dataset of protein-protein interactions and ligand binding pockets for advancing drug discovery.Scientific data · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This dataset represents a collection of pocket-centric structural data related to protein-protein interactions (PPIs) and PPI-related ligand binding sites. The dataset includes high-quality structural information on more than 23,000 pockets, 3,700 proteins on more than 500 organisms, and nearly 3500 ligands that can aid researchers in the fields of bioinformatics, structural biology, and drug discovery. It encompasses a diverse set of PPI complexes with more than 1,700 unique protein families including some with associated ligands, enabling detailed investigations into molecular interactions at the atomic level. This article introduces an indispensable resource designed to unlock the full potential of PPIs while pioneering a novel metric for pocket similarity for hypothesizing protein partners repurposing.
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Registered trials
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.