Small molecules, big targets: drug discovery faces the protein–protein interaction challenge

DE Scott, AR Bayly, C Abell, J Skidmore - Nature Reviews Drug …, 2016 - nature.com
Protein–protein interactions (PPIs) are of pivotal importance in the regulation of biological
systems and are consequently implicated in the development of disease states. Recent work …

The structural basis of antibody-antigen recognition

I Sela-Culang, V Kunik, Y Ofran - Frontiers in immunology, 2013 - frontiersin.org
The function of antibodies (Abs) involves specific binding to antigens (Ags) and activation of
other components of the immune system to fight pathogens. The six hypervariable loops …

De novo design of protein interactions with learned surface fingerprints

P Gainza, S Wehrle, A Van Hall-Beauvais, A Marchand… - Nature, 2023 - nature.com
Physical interactions between proteins are essential for most biological processes
governing life. However, the molecular determinants of such interactions have been …

Inference of macromolecular assemblies from crystalline state

E Krissinel, K Henrick - Journal of molecular biology, 2007 - Elsevier
We discuss basic physical–chemical principles underlying the formation of stable
macromolecular complexes, which in many cases are likely to be the biological units …

CH–π hydrogen bonds in biological macromolecules

M Nishio, Y Umezawa, J Fantini, MS Weiss… - Physical Chemistry …, 2014 - pubs.rsc.org
This is a sequel to the previous Perspective “The CH–π hydrogen bond in chemistry.
Conformation, supramolecules, optical resolution and interactions involving carbohydrates” …

Transient protein-protein interactions: structural, functional, and network properties

JR Perkins, I Diboun, BH Dessailly, JG Lees, C Orengo - Structure, 2010 - cell.com
Transient interactions, which involve protein interactions that are formed and broken easily,
are important in many aspects of cellular function. Here we describe structural and functional …

Conditional antibody design as 3d equivariant graph translation

X Kong, W Huang, Y Liu - arxiv preprint arxiv:2208.06073, 2022 - arxiv.org
Antibody design is valuable for therapeutic usage and biological research. Existing deep-
learning-based methods encounter several key issues: 1) incomplete context for …

PIPER: an FFT‐based protein docking program with pairwise potentials

D Kozakov, R Brenke, SR Comeau… - … Structure, Function, and …, 2006 - Wiley Online Library
Abstract The Fast Fourier Transform (FFT) correlation approach to protein–protein docking
can evaluate the energies of billions of docked conformations on a grid if the energy is …

ClusPro: a fully automated algorithm for protein–protein docking

SR Comeau, DW Gatchell, S Vajda… - Nucleic acids …, 2004 - academic.oup.com
Abstract ClusPro (http://nrc. bu. edu/cluster) represents the first fully automated, web-based
program for the computational docking of protein structures. Users may upload the …

ClusPro: an automated docking and discrimination method for the prediction of protein complexes

SR Comeau, DW Gatchell, S Vajda… - Bioinformatics, 2004 - academic.oup.com
Motivation: Predicting protein interactions is one of the most challenging problems in
functional genomics. Given two proteins known to interact, current docking methods …