Improving peptide-protein docking with AlphaFold-Multimer using forced sampling

I Johansson-Åkhe, B Wallner - Frontiers in bioinformatics, 2022 - frontiersin.org
Protein interactions are key in vital biological processes. In many cases, particularly in
regulation, this interaction is between a protein and a shorter peptide fragment. Such …

DockQ: a quality measure for protein-protein docking models

S Basu, B Wallner - PloS one, 2016 - journals.plos.org
The state-of-the-art to assess the structural quality of docking models is currently based on
three related yet independent quality measures: Fnat, LRMS, and iRMS as proposed and …

[HTML][HTML] Inner-view of nanomaterial incited protein conformational changes: insights into designable interaction

A Mukhopadhyay, S Basu, S Singha, HK Patra - Research, 2018 - spj.science.org
Nanoparticle bioreactivity critically depends upon interaction between proteins and
nanomaterials (NM). The formation of the “protein corona”(PC) is the effect of such …

InterPepRank: assessment of docked peptide conformations by a deep graph network

I Johansson-Åkhe, C Mirabello, B Wallner - Frontiers in Bioinformatics, 2021 - frontiersin.org
Peptide-protein interactions between a smaller or disordered peptide stretch and a folded
receptor make up a large part of all protein-protein interactions. A common approach for …

DockQ v2: Improved automatic quality measure for protein multimers, nucleic acids, and small molecules

C Mirabello, B Wallner - Bioinformatics, 2024 - academic.oup.com
Motivation It is important to assess the quality of modeled biomolecules to benchmark and
assess the performance of different prediction methods. DockQ has emerged as the …

Towards more effective acetylcholinesterase inhibitors: a comprehensive modelling study based on human acetylcholinesterase protein–drug complex

A Ece - Journal of Biomolecular Structure and Dynamics, 2020 - Taylor & Francis
Alzheimer's disease is a progressive neurodegenerative disorder and as the exact cause of
the disease remains unknown, it still has no cure to date. Due to the fact that, until recently …

Pushing the accuracy limit of shape complementarity for protein-protein docking

Y Yan, SY Huang - BMC bioinformatics, 2019 - Springer
Background Protein-protein docking is a valuable computational approach for investigating
protein-protein interactions. Shape complementarity is the most basic component of a …

ComplexQA: A deep graph learning approach for protein complex structure assessment

L Zhang, S Wang, J Hou, D Si, J Zhu… - Briefings in …, 2023 - academic.oup.com
Motivation In recent years, the end-to-end deep learning method for single-chain protein
structure prediction has achieved high accuracy. For example, the state-of-the-art method …

Exploring the Conformational Ensembles of Protein–Protein Complex with Transformer-Based Generative Model

J Wang, X Wang, Y Chu, C Li, X Li… - Journal of Chemical …, 2024 - ACS Publications
Protein–protein interactions are the basis of many protein functions, and understanding the
contact and conformational changes of protein–protein interactions is crucial for linking the …

A transfer learning approach via procrustes analysis and mean shift for cancer drug sensitivity prediction

T Turki, Z Wei, JTL Wang - Journal of bioinformatics and …, 2018 - World Scientific
Transfer learning (TL) algorithms aim to improve the prediction performance in a target task
(eg the prediction of cisplatin sensitivity in triple-negative breast cancer patients) via …