From fb6561cf0016700d7fee0cad90f1cfe893e0b45b Mon Sep 17 00:00:00 2001 From: Tinka <38259497+tinkavidovic@users.noreply.github.com> Date: Mon, 2 Mar 2020 10:55:51 +0100 Subject: Update README.md --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index dc53c4a..f87e48a 100644 --- a/README.md +++ b/README.md @@ -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 -- cgit v1.2.3