Ligand preparation and library design
This directory contains 2 workflows.
Bioisostere replacement
Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new LiveReport for each input […]
Protonation forms
Generates protonation forms with Epik and adds a new column with the structure of the most probable form. [32679] 21.2.0 See more details on […]