10/03/2024
From a PDB ligand to a molecular library – let’s see what can do for your workflows! 🧪
Scenario: You want to explore structural variations of a ligand from PDB entry 5CEO by modifying its scaffold at position 5 with different R-groups.
MARA Workflow:
• Ask MARA to "Download ligand from pdb 5CEO and annotate the atom indices." MARA will retrieve the ligand, generate a 2D representation, and label all atoms
• Using natural language, ask MARA to specify R-group modifications: "Add methyl, ethyl, and methoxy groups to position c5"
• MARA automatically creates the new molecules, generates their SMILES strings, and exports them as individual SDF files
In minutes, you have a library of molecules derived from the original ligand!
Click here for more: https://bit.ly/3Y7Femn