In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Background Halogen bonding has recently come to play as a target for lead optimization in
rational drug design. However, most docking program don't account for halogen bonding in …

The use of halogens in therapeutics dates back to the earliest days of medicine when
seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to …

Halogen bonds are noncovalent interactions that have been widely used in many fields,
including drug design, crystal engineering, and material sciences. A clear understanding of …

Molecular interaction fields (MIFs) are three-dimensional interaction maps that describe the
intermolecular interactions expected to be formed around target molecules. In this paper, a …

The non‐covalent halogen bonding, or simply halogen bonding, is known since last century
and it was slightly explored by several scientists in the fifties. However, the scientific …

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 …

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 …

In the designed compounds, either a biarylamide or biarylurea moiety or an N-substituted
piperazine motif was linked to position 1 of the phthalazine core. The anti-proliferative …