📊 Assessment-Ledger

Detailed evaluation outputs for every ligand that clears the initial docking filter — binding energies, interaction maps, pose quality, MD stability.

Status: scaffold. Entries added as evaluations complete.

What goes here

For each promising ligand (from the Molecule-Library):

• Docking pose — rendered view, best-scoring conformation
• Key contacts — H-bonds, hydrophobic, π-stacking at the RBD interface
• MD trajectory — RMSD / RMSF over simulation time
• ΔG_binding — MM-GBSA or equivalent
• Selectivity notes — off-target concerns vs related enzymes

Related

• Master-Blueprint — the evaluation protocol itself
• Molecule-Library — catalog the ligands come from
• Research-Log — daily notes on what was tested and why