Covalent inhibition is a rapidly growing discipline within drug discovery. Many historical
covalent inhibitors were discovered by serendipity, with such a mechanism of action often …

Computational methods for target prediction, based on molecular similarity and network-
based approaches, machine learning, docking and others, have evolved as valuable and …

The adsorption of penicillamine (PCA) on pure B 12 N 12 and B 12 CaN 12 nanocages in
aqueous and chloroform solvents has been evaluated using density functional theory (DFT) …

Widespread antimicrobial resistance among bacterial pathogens is a serious threat to public
health. Thus, identification of new targets and development of new antibacterial agents are …

Identifying ligand-binding sites on the protein surface is a crucial step in the structure-based
drug design. Although multiple techniques have been proposed, including those using …

Elucidating the biological and biochemical roles of proteins, and subsequently determining
their interacting partners, can be difficult and time consuming using in vitro and/or in vivo …

Protein-protein interactions (PPIs) are central to a variety of biological processes, and their
dysfunction is implicated in the pathogenesis of a range of human diseases, including …

The chemokine system, comprising 48 chemokines and 23 receptors, is critically involved in
several hallmarks of cancer. Yet, despite extensive efforts from the pharmaceutical sector …

RNA has attracted considerable attention as a target for small molecules. However, methods
to identify, study, and characterize suitable RNA targets have lagged behind strategies for …

DENV-2 strain is the most fatal and infectious of the five dengue virus serotypes. The non-
structural protein NS1 encoded by its genome is the most significant protein required for viral …