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 …

Highlights•One of the most widely adopted strategies for α-helix stabilisation is peptide
stapling.•Stapled peptides are highly promising therapeutic agents.•General design …

Identifying binding hotspots on protein surfaces is of prime interest in structure-based drug
discovery, either to assess the tractability of pursuing a protein target or to drive improved …

Chemical fragment cosolvent sampling techniques have become a versatile tool in ligand-
protein binding prediction. Site-identification by ligand competitive saturation (SILCS) is one …

An increasing number of medically important proteins are challenging drug targets because
their binding sites are too shallow or too polar, are cryptic and thus not detectable without a …

In recent years, molecular dynamics simulations of proteins in explicit mixed solvents have
been applied to various problems in protein biophysics and drug discovery, including …

Activity-based protein profiling (ABPP) has been used extensively to discover and optimize
selective inhibitors of enzymes. Here, we show that ABPP can also be implemented to …

Fragment‐based lead generation has proven to be an effective means of identifying high‐
quality lead compounds for drug discovery programs. However, the fragment screening sets …

Introduction: Halogens have a prominent role in drug design. Often used as a mean to
improve ADME properties, they are also becoming a tool in protein–ligand recognition given …

Site Identification by Ligand Competitive Saturation (SILCS) is a molecular simulation
approach that uses diverse small solutes in aqueous solution to obtain functional group …