🧪 Molecule-Library

Catalog of all identified, docked, and evaluated ligands for the PHGDH-Allosteric-RBD-Binder project. Entries include SMILES strings, provenance, docking scores, and follow-up status.

Status: scaffold. Populated as ligands move through the pipeline.

Organization

Each ligand gets a row with:

• ID — project-internal identifier
• SMILES — canonical SMILES string
• Source — generative model / literature / commercial library
• Best docking score — Smina / AutoDock Vina (kcal/mol)
• RBD engagement — hit / miss / marginal
• Next step — MD refinement, synthesis, re-dock, discard

Related

• Master-Blueprint — protocols used to evaluate entries here
• Assessment-Ledger — detailed binding-energy + interaction maps per hit
• Research-Log — daily iteration notes