The predicted and experimental peptide binding information (PEPBI) database described in: A paired database of predicted and experimental protein peptide binding information

Peptides are important biomolecules and their binding interactions with proteins make them useful in a variety of sensing and therapeutic applications. The development of computational methods to design peptides can benefit from having high-quality structures of peptide-protein complexes matched with experimental measurements of their thermodynamic properties. The Predicted and Experimental Peptide Binding Information (PEPBI) database contains 329 predicted peptide-protein complexes, with each complex based on an experimentally determined structure, and corresponding experimental measurements of changes in Gibbs free energy (DG), enthalpy (DH), and entropy (DS). In addition, PEPBI includes 40 predicted properties for each complex that were computationally calculated using the Rosetta Interface Analyzer. PEPBI is expected to be of use in the development of computational methods for designing peptides that bind to protein targets., This database has an associated publication and the methods of its generation are described in comprehensive detail there. Briefly, PEPBI was curated using a five-step process. The first step was the definition of the criteria for complexes to be included. In the next step, a literature review was conducted to identify the peptide-protein complexes that should be part of PEPBI. Once they were known, complexes that exactly match the proteins and peptides used in the ITC experiments were computationally predicted. This was followed by calculating properties of those complexes using the Rosetta Interface Analyzer. Ultimately, this yielded the PEPBI database of 329 peptide-protein complexes with matched thermodynamic data., , # Predicted and Experimental Peptide Binding Information (PEPBI) Database

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[Access this dataset on Dryad](https://doi.org/10.5061/dryad.wstqjq2wk)

This dataset is the publicly available data associated with *A Paired Database of Predicted and Experimental Protein Peptide Binding Information*, submitted to *Scientific Data* and hereafter referred to as the PEPBI manuscript. The Predicted and Experimental Peptide Binding Information (PEPBI) dataset provides curated thermodynamic and structural data for protein–peptide complexes. It includes:

* **Experimental Data**: Isothermal titration calorimetry (ITC) data collected through an extensive literature review, compiled in the `PEPBI.xlsx` Excel spreadsheet.
* **Computational Data**: Computationally predicted protein–peptide structures in `.pdb` format, each derived from a shared reference structure (template). These templates are experimentally determined structures from the Protein Data Bank (PDB) and are used as the foundation for ...,