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<br>2. Molecules removed from the database<br>3. Docking energies of all ligands to the binding site (1st round)<br>4. Docking energies to the five conformations of all ligands that passed the first round<br>5. SMILES notation for the 10 best ligands<br>6. Results of the active site docking for the top 10 ligands<br>7. Results of the blind docking for the top 10 ligands<br>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)<br>9. Additional tables and figures<br>