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 The coronavirus disease 2019 (COVID-19) pandemic has stimulated tremendous
efforts to develop therapeutic strategies that target severe acute respiratory syndrome …

Abstract Structure-based drug design (SBDD) aims to design small-molecule ligands that
bind with high affinity and specificity to pre-determined protein targets. Generative SBDD …

During the coronavirus disease 2019 (COVID-19) pandemic, a wave of rapid and
collaborative drug discovery efforts took place in academia and industry, culminating in …

PARP-catalysed ADP-ribosylation (ADPr) is important in regulating various cellular
pathways. Until recently, PARP-dependent mono-ADP-ribosylation has been poorly …

During the last twenty years, organic fluorination chemistry established itself as an important
tool to get a biologically active compound. This belief can be supported by the fact that every …

Much of our current understanding of how small-molecule ligands interact with proteins
stems from X-ray crystal structures determined at cryogenic (cryo) temperature. For proteins …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

We report here chemoenzymatic and fully synthetic methodologies to modify aspartate and
glutamate side chains with ADP-ribose at specific sites on peptides. Structural analysis of …

Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …