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| -rw-r--r-- | README.md | 8 |
1 files changed, 4 insertions, 4 deletions
@@ -1,15 +1,15 @@ # competition -competition_result(1) is main fail with results were all the method is described +covid_2019_competition_results.ipynb is main document with results were all the method is described 6lu7cov.pdb is pdb structure of coronavirus protease without small molecule or drug that was bind to this protease -ChEBI_28572.sdf is sdf file of rescinnamine used for Pyrx docking (Vina search space set to maximum) +ChEBI_39867 (1).sdf is sdf file of valproic acid used for Pyrx docking (Vina search space set to maximum) -rescinnamine_binding_affinities_pyrx.sdf and rescinnamine_pyrx_binding_affinity.csv are results of binding affinity energy between -coronavirus main protease and rescinnamine +valproic_acid_binding_energy.sdf and valproic_acid_inding_energy.csv are results of binding affinity energy between +coronavirus main protease and valproic acid sars_results.csv and mers_results.csv are results of drugs that could inhibit (negative connectivity score) and mimic (positive |