VM2: Handles Diverse Ligand Sets
Ligand Series Types
Common scaffold with known pose
VM2 can take advantage of the use case of a ligand series with a common scaffold of know pose, by pre-generating ligand conformations with the scaffold ‘snapped’ to the known position of the scaffold in co-crystalized ligand, for example.
Common scaffold no prior knowledge of pose
VM2 is able to pre-generate random orientations of ligand conformers to initiate free energy calculations.
No common scaffold and no prior knowledge of pose
This use case is similar to the previous one. Again VM2 is able to pre-generate random orientations of ligand conformers to initiate free energy calculations.
