Highly flexible ligand docking: Benchmarking of the DockThor program on the LEADS-PEP protein–peptide data set

KB Santos, IA Guedes, ALM Karl… - Journal of Chemical …, 2020 - ACS Publications
Protein–peptide interactions play a crucial role in many cellular and biological functions,
which justify the increasing interest in the development of peptide-based drugs. However …

LEADS-PEP: a benchmark data set for assessment of peptide docking performance

AS Hauser, B Windshügel - Journal of Chemical Information and …, 2016 - ACS Publications
With increasing interest in peptide-based therapeutics also the application of computational
approaches such as peptide docking has gained more and more attention. In order to …

AutoDock CrankPep: combining folding and docking to predict protein–peptide complexes

Y Zhang, MF Sanner - Bioinformatics, 2019 - academic.oup.com
Motivation Protein–peptide interactions mediate a wide variety of cellular and biological
functions. Methods for predicting these interactions have garnered a lot of interest over the …

MDockPeP: An ab‐initio protein–peptide docking server

X Xu, C Yan, X Zou - Journal of computational chemistry, 2018 - Wiley Online Library
Protein–peptide interactions play a crucial role in a variety of cellular processes. The protein–
peptide complex structure is a key to understand the mechanisms underlying protein …

Hierarchical flexible peptide docking by conformer generation and ensemble docking of peptides

P Zhou, B Li, Y Yan, B Jin, L Wang… - Journal of Chemical …, 2018 - ACS Publications
Given the importance of peptide-mediated protein interactions in cellular processes, protein–
peptide docking has received increasing attention. Here, we have developed a H ierarchical …

Improved docking of polypeptides with Glide

I Tubert-Brohman, W Sherman… - Journal of chemical …, 2013 - ACS Publications
Predicting the binding mode of flexible polypeptides to proteins is an important task that falls
outside the domain of applicability of most small molecule and protein–protein docking tools …

A unified conformational selection and induced fit approach to protein-peptide docking

M Trellet, ASJ Melquiond, AMJJ Bonvin - PloS one, 2013 - journals.plos.org
Protein-peptide interactions are vital for the cell. They mediate, inhibit or serve as structural
components in nearly 40% of all macromolecular interactions, and are often associated with …

CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site

M Kurcinski, M Jamroz, M Blaszczyk… - Nucleic acids …, 2015 - academic.oup.com
Protein–peptide interactions play a key role in cell functions. Their structural
characterization, though challenging, is important for the discovery of new drugs. The CABS …

Benchmarking of different molecular docking methods for protein-peptide docking

P Agrawal, H Singh, HK Srivastava, S Singh… - BMC …, 2019 - Springer
Background Molecular docking studies on protein-peptide interactions are a challenging
and time-consuming task because peptides are generally more flexible than proteins and …

CABS-dock standalone: a toolbox for flexible protein–peptide docking

M Kurcinski, M Pawel Ciemny, T Oleniecki… - …, 2019 - academic.oup.com
CABS-dock standalone is a multiplatform Python package for protein–peptide docking with
backbone flexibility. The main feature of the CABS-dock method is its ability to simulate …