Halogen bonding, a non-covalent interaction between the halogen σ-hole and Lewis bases,
could not be properly characterized by majority of current scoring functions. In this study, a …

A quantum mechanics-based scoring function for halogen bonding interaction, namely
XBScore QM, is developed based on 18,135 sets of geometrical and energetical parameters …

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 …

Halogen bonds, the formally noncovalent interactions where the halogen acts as a Lewis
acid, have brought several controversies to the theoretical world regarding its nature and …

Halogen bonds (XBs) have been attracting increasing attention in biological systems,
especially in drug discovery and design, for their advantages of both improving drug–target …

Halogen bonds have become increasingly popular interactions in molecular design and
drug discovery. One of the key features is the strong dependence of the size and magnitude …

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 this study we investigate the strength and character of eight halogen bonding interactions
from six protein–ligand complexes. The halogen bonding complexes investigated here were …

Molecular modeling applies several computational chemistry tools as molecular docking;
this latter has been useful in medicinal chemistry for prediction of interactions between small …

The combination of quantum mechanics/molecular mechanics-driven (QM/MM) molecular
docking with binding free-energy calculations was successfully used to reproduce the X-ray …