TOP-100 DOCKING POSES OF FDA APPROVED AND DRUGS IN CLINICAL INVESTIGATION AT SARS-CoV2 SPIKE/ACE2 INTERFACE

7922 compounds were downloaded from NPC database (https://tripod.nih.gov/npc/). In order<br> to eliminate the non-specific binders, some criteria including molecular weight, between 100 to<br> 1000 g/mol; number of rotatable bonds, &lt;100; number of atoms, between 10 and 100; number<br> of aliphatic and aromatic rings, &lt;10; number of hydrogen-bond acceptor and donors, &lt;10 were<br> set and as a result the total number of compounds was decreased to 6654. These ligands were<br> prepared using LigPrep module of Maestro at neutral pH (LigPrep, Schrodinger v.2017). In<br> molecular docking, we used following protein structure: Spike Protein/ACE-2, (PDB, 6M0J). The protein<br> was prepared using Protein Preparation module of Maestro. PROPKA was used for<br> determination of protonation states of amino acid residues. Restrained minimization was<br> performed with OPLS3 force field for the protein using 0.3 Å heavy atom convergence.<br> Docking was performed with Glide/SP using default settings. Top-100 docking poses were provided.