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| author | Tinka <38259497+tinkavidovic@users.noreply.github.com> | 2020-03-02 10:55:51 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-03-02 10:55:51 +0100 |
| commit | fb6561cf0016700d7fee0cad90f1cfe893e0b45b (patch) | |
| tree | 3f1f134adb3e77f672b58af2fefecf0267f26dd7 /README.md | |
| parent | f913aa8afc5a1aa9416ffdb44a1da539aecaeba3 (diff) | |
Update README.md
Diffstat (limited to 'README.md')
| -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 |