Molecular Docking in Halogen Bonding

Abstract

Molecular modeling applies several computational chemistry tools as molecular docking; this latter has been useful in medicinal chemistry for prediction of interactions between small ligands and biological targets measuring angles, enthalpy and other physicalchemical properties involved in the supramolecular entities. In this chapter, we present molecular docking advances with a perspective to the improvement of parameterization including halogen bonding interactions (XB) and the modification of scoring functions based on halogen sigma-hole polarization. At the same time, we have included the current computational methods to study halogen bonding that increased the accuracy of predicted entities. Finally, we present examples of the main force fields including electronic distribution and modifications for halogen atoms.