Overview

OMEGA is a tool for generating 3D conformations of molecules. OMEGA provides 2 different methods for conformation generation: torsion driving and distance geometry. The torsion driving method works best on molecules that do NOT contain large, flexible rings, while the distance geometry method works for all molecules but has been designed for molecules that do contain large, flexible rings (macrocycles).

OMEGA can be used using various pre-set modes that generates conformers suitable for different downstream applications.

• classic: The classic mode is the original customizable OMEGA interface.

• rocs: The rocs mode generates conformers for ROCS.

• fastrocs: The fastrocs mode generates conformers for FastROCS.

• pose: The pose mode generates conformers for OEDocking.

• dense: The dense mode generates conformers for Freeform.

• macrocycle: The macrocycle mode is different than the other modes, in that it uses a different algorithm, and is suitable for conformation generation of molecules contain large, flexible rings (macrocycles).