In the history of therapeutics, covalent drugs occupy a very distinct category. While
representing a significant fraction of the drugs on the market, very few have been …

The general goal of drug discovery is to identify novel compounds that are active against a
preselected biological target with acceptable pharmacological properties defined by …

Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

The present art of drug discovery and design of new drugs is based on suicidal irreversible
inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition …

The application of molecular benchmarking sets helps to assess the actual performance of
virtual screening (VS) workflows. To improve the efficiency of structure-based VS …

A handful of molecular docking tools have been extended to enable a covalent docking.
However, all of them face the challenge brought by the covalent bond between proteins and …

In this review, we present a summary of how computer modeling has been used in the
development of covalent-modifier drugs. Covalent-modifier drugs bind by forming a …

Mycobacterium tuberculosis is the bacterial strain that causes tuberculosis (TB). However,
multidrug-resistant and extensively drug-resistant tuberculosis are significant obstacles to …

Accurate prediction of the protein–ligand binding affinity (PLBA) with an affordable cost is
one of the ultimate goals in the field of structure-based drug design (SBDD), as well as a …

The activity and lifetime of proteins or peptides in living organisms are highly dependent on
their processing by proteolytic enzymes also known as proteases. Proteases perform …