Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Abstract AlphaFold2 (AF2) is an artificial intelligence (AI) system developed by DeepMind
that can predict three-dimensional (3D) structures of proteins from amino acid sequences …

Computational prediction of protein structure has been pursued intensely for decades,
motivated largely by the goal of using structural models for drug discovery. Recently …

Many proteins and protein segments cannot attain a single stable three-dimensional
structure under physiological conditions; instead, they adopt multiple interconverting …

While AlphaFold2 is rapidly being adopted as a new standard in protein structure
predictions, it is limited to single structures. This can be insufficient for the inherently …

G protein–coupled receptors (GPCRs) are the largest family of cell surface receptors. Class
B1 GPCRs constitute a subfamily of 15 receptors that characteristically contain large …

G protein-coupled receptors (GPCRs), the largest family of human membrane proteins and
an important class of drug targets, play a role in maintaining numerous physiological …

While deep learning (DL) has brought a revolution in the protein structure prediction field,
still an important question remains how the revolution can be transferred to advances in …

Motivation Screening new drug–target interactions (DTIs) by traditional experimental
methods is costly and time-consuming. Recent advances in knowledge graphs, chemical …

Up to 1.5 million people die yearly from fungal disease, but the repertoire of antifungal drug
classes is minimal and the incidence of drug resistance is rising rapidly. This dilemma was …