Ligand-Based Design Workflow
Paul Hawkins and Geoff Skillman
OpenEye Scientific Software
This paper introduces a ligand-based approach to virtual screening based on a new method of describing molecular shape and chemistry as embodied in the application ROCS (Rapid Overlay of Chemical Structures). When taken together, ROCS and its supporting applications constitute an effective workflow for virtual screening that is capable of handling hundreds of thousands of molecules, both in the processing and visualization stages of the process.