Protein–peptide docking: opportunities and challenges

Maciej Ciemny, Mateusz Kurcinski, Karol Kamel, Andrzej Kolinski, Nawsad Alam, Ora Schueler-Furman, Sebastian Kmiecik*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

185 Scopus citations

Abstract

Peptides have recently attracted much attention as promising drug candidates. Rational design of peptide-derived therapeutics usually requires structural characterization of the underlying protein–peptide interaction. Given that experimental characterization can be difficult, reliable computational tools are needed. In recent years, a variety of approaches have been developed for ‘protein–peptide docking’ that is, predicting the structure of the protein–peptide complex, starting from the protein structure and the peptide sequence, including variable degrees of information about the peptide binding site and/or conformation. In this review, we provide an overview of protein–peptide docking methods and outline their capabilities, limitations, and applications in structure-based drug design. Key challenges are also briefly discussed, such as modeling of large-scale conformational changes upon binding, scoring of predicted models, and optimal inclusion of varied types of experimental data and theoretical predictions into an integrative modeling process.

Original languageAmerican English
Pages (from-to)1530-1537
Number of pages8
JournalDrug Discovery Today
Volume23
Issue number8
DOIs
StatePublished - Aug 2018

Bibliographical note

Publisher Copyright:
© 2018 The Authors

Fingerprint

Dive into the research topics of 'Protein–peptide docking: opportunities and challenges'. Together they form a unique fingerprint.

Cite this