Extended Data Fig. 2: Overview of possible processing steps during ligand preparation with VFLP.
From: An open-source drug discovery platform enables ultra-large virtual screens
Ligands can be desalted, neutralized, and one, or possibly multiple, tautomeric state(s) as well as protonation states for each tautomer computed at specific pH values can be generated, three-dimensional coordinates can be computed and, finally, the molecules can be converted into one or potentially multiple desired target formats.
