As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

Antibodies and antibody-derived macromolecules have established themselves as the
mainstay in protein-based therapeutic molecules (biologics). Our knowledge of the structure …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

Class A G-protein-coupled receptors (GPCRs) influence virtually every aspect of human
physiology. Understanding receptor activation mechanism is critical for discovering novel …

De novo design of complex protein folds using solely computational means remains a
substantial challenge. Here we use a robust deep learning pipeline to design complex folds …

Abstract Structure-based virtual ligand screening is emerging as a key paradigm for early
drug discovery owing to the availability of high-resolution target structures,,–and ultra-large …

Reactive oxygen species (ROS) generated by NADPH oxidase play an important role in
antimicrobial host defense and inflammation. Their deficiency in humans results in recurrent …

Analyses of publicly available structural data reveal interesting insights into the impact of the
three‐dimensional (3D) structures of protein targets important for discovery of new drugs …

Since its public release in 2021, AlphaFold2 (AF2) has made investigating biological
questions, by using predicted protein structures of single monomers or full complexes, a …

G protein-coupled receptors (GPCRs), which are modulated by a variety of endogenous and
synthetic ligands, represent the largest family of druggable targets in the human genome …