AutoDock4(Zn): an improved AutoDock force field for small-molecule docking to zinc metalloproteins.

ABSTRACT: Zinc is present in a wide variety of proteins and is important in the metabolism of most organisms. Zinc metalloenzymes are therapeutically relevant targets in diseases such as cancer, heart disease, bacterial infection, and Alzheimer's disease. In most cases a drug molecule targeting such enzymes establishes an interaction that coordinates with the zinc ion. Thus, accurate prediction of the interaction of ligands with zinc is an important aspect of computational docking and virtual screening against zinc containing proteins. We have extended the AutoDock force field to include a specialized potential describing the interactions of zinc-coordinating ligands. This potential describes both the energetic and geometric components of the interaction. The new force field, named AutoDock4Zn, was

SUBMITTER: Santos-Martins D 

PROVIDER: S-EPMC4144784 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature