2018/05/04 by Maciej Paweł Ciemny, Mateusz Kurciński, Karol Kamel +4 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Medicine · #Biochemistry #Biology #Chemistry #Click Chemistry and Applications #Computational biology #Docking (animal) #Drug discovery #Medicine #Peptidase Inhibition and Analysis #Peptide #Protein Degradation and Inhibitors #Protein–ligand docking #Virtual screening
paper · pdf · doi:10.1016/j.drudis.2018.05.006
openalex publication_date 2018/05/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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.