We should identify ways to speed up the analysis passes.
One very expensive part of the current pipeline is the imaging of the protein-ligand complexes to ensure the ligand is still bound to the protein. We can speed this up by removing this step if we are careful to add to perses a zero-energy CustomBondForce bond between a protein atom and a ligand atom.
We should identify ways to speed up the analysis passes.
One very expensive part of the current pipeline is the imaging of the protein-ligand complexes to ensure the ligand is still bound to the protein. We can speed this up by removing this step if we are careful to add to perses a zero-energy
CustomBondForcebond between a protein atom and a ligand atom.