Supporting_Information.zip

Supplementary data for the article "Proposition of a new allosteric
binding site for potential SARS-CoV-2 3CL protease inhibitors by
utilizing molecular dynamics simulations and ensemble docking". The data
contains:1. List of all molecules and their identifiers
2. Molecules removed from the database
3. Docking energies of all ligands to the binding site (1st round)
4. Docking energies to the five conformations of all ligands that passed the first round
5. SMILES notation for the 10 best ligands
6. Results of the active site docking for the top 10 ligands
7. Results of the blind docking for the top 10 ligands
8.
MD results for the top 10 ligands bound to conformations 1 and 2
(conformations every 30 ns, backbone RMSD, per-residue decomposition of
the binding constant)
9. Additional tables and figures