Transmembrane proteins comprise~ 30% of the mammalian proteome, mediating
metabolism, signalling, transport and many other functions required for cellular life. The …

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

Pyridine-based ring systems are one of the most extensively used heterocycles in the field of
drug design, primarily due to their profound effect on pharmacological activity, which has led …

Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Cryogenic electron microscopy (cryo-EM) is widely used to study biological macromolecules
that comprise regions with disorder, flexibility or partial occupancy. For example, membrane …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

G protein-coupled receptors (GPCRs) are the most intensively studied drug targets, mostly
due to their substantial involvement in human pathophysiology and their pharmacological …

The human immune system is composed of a distributed network of cells circulating
throughout the body, which must dynamically form physical associations and communicate …

RNA molecules are essential for cellular information transfer and gene regulation, and
RNAs have been implicated in many human diseases. Messenger and non-coding RNAs …