VM2: Handles Diverse Ligand Sets

Ligand Series Types

Common scaffold with known ligand pose

VM2 can take advantage of the use case of a ligand series with a common scaffold of known pose, by pre-generating ligand conformations with the scaffold ‘snapped’ to the known position of the scaffold in co-crystalized ligand, for example.

No prior knowledge of ligand conformation or pose

VM2 is able to pre-generate random orientations of ligand conformers that serve as seeds for conformational searching and free energy calculation.

Post-processing of already docked ligand sets

Read in already docked ligand sets and either use them to seed subsequent conformational searching and free energy calculation or just geometry optimize and process for free energy.