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
Comments