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Journal of Computational Chemistry
Article
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Journal of Computational Chemistry
Article . 2019 . Peer-reviewed
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PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide–Protein Computational Docking

Authors: Xianjin Xu; Xiaoqin Zou;

PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide–Protein Computational Docking

Abstract

We present a nonredundant benchmark, coined PepPro, for testing peptide–protein docking algorithms. Currently, PepPro contains 89 nonredundant experimentally determined peptide–protein complex structures, with peptide sequence lengths ranging from 5 to 30 amino acids. The benchmark covers peptides with distinct secondary structures, including helix, partial helix, a mixture of helix and β‐sheet, β‐sheet formed through binding, β‐sheet formed through self‐folding, and coil. In addition, unbound proteins' structures are provided for 58 complexes and can be used for testing the ability of a docking algorithm handling the conformational changes of proteins during the binding process. PepPro should benefit the docking community for the development and improvement of peptide docking algorithms. The benchmark is available at http://zoulab.dalton.missouri.edu/PepPro_benchmark. © 2019 Wiley Periodicals, Inc.

Related Organizations
Keywords

Molecular Docking Simulation, Computational Chemistry, Protein Conformation, Datasets as Topic, Proteins, Amino Acid Sequence, Peptides

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
14
Top 10%
Average
Top 10%
hybrid