Arnold Group at the University of Wisconsin Milwaukee-Research: Virtual Screening and Docking
Our group is using MOE (molecular operating environment) for computational studies. Members of focused libraries are identified using virtual screening as depicted right.

Virtual Screening and Docking

Arnold Group at the University of Wisconsin Milwaukee-Research: Virtual Screening
Arnold Group at the University of Wisconsin Milwaukee-Research: Pharmacophore Model

A second method of virtual screening is making use of pharmacophore model that describes important features of earlier identified modulators (depicted as ball and spheres).

Scaffold replacement is an important method to identify new structures that are likely to be as biologically active as the parent compound. Green arrows define transitions between scaffold and substituents.
Arnold Group at the University of Wisconsin Milwaukee-Research: Scaffold Replacement
Arnold Group at the University of Wisconsin Milwaukee-Research: Virtual Screening
Docking is used as a refined method to score previously identified molecules and to calculate preferred confirmation of small molecules to support Structure-Activity Relationship Studies.
University of Wisconsin-Milwaukee Department of Chemistry and Biochemistry-Arnold Group Chemistry Building 3210 Cramer Street Milwaukee, WI 53211-3029