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 …

We target the gatekeeper MET146 of c-Jun N-terminal kinase 3 (JNK3) to exemplify the
applicability of X··· S halogen bonds in molecular design using computational, synthetic …

We conceived the Halogen-Enriched Fragment Library (HEFLib) to investigate the potential
of halogen bonds in the early stages of drug discovery. As the number of competitive …

The spreading of malaria parasites, Plasmodium falciparum, with resistance to all known
drugs calls for novel classes of inhibitors with new modes of action. Recently, we discovered …

The cellular tumor antigen p53 is a key component in cell cycle control. The mutation Y220C
heavily destabilizes the protein thermally but yields a druggable crevice. We have screened …

The interaction between a halogen atom and an electron-rich species is known as halogen
bonding. Due to its importance in numerous scientific domains, including materials science …

Nonconventional noncovalent interactions such as CH/O, CH/π, and halogen bonds play
important roles in molecular recognition in biological systems and have been increasingly …

Halogen bonds (XBs) are non-covalent interactions in which halogens (X), acting as
electrophiles, interact with Lewis bases. XBs are able to mediate protein–ligand recognition …

The significance of halogen bonding in protein–ligand interactions has been recognized
recently. We present here the first comprehensive thermodynamic and structural …

Halogen bonding is a valuable interaction in drug design, offering an unconventional way to
influence affinity and selectivity by leveraging the halogen atoms' ability to form directional …