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| -rw-r--r-- | README.md | 20 |
1 files changed, 5 insertions, 15 deletions
@@ -1,19 +1,9 @@ -# competition -covid_2019_competition_results.ipynb is main document with results were all the method is described +# Possible Drugs for Combating COVID-19 +The base code is a fork of Tinka Vidovic's submission for Sage Health Competition -6lu7cov.pdb is pdb structure of coronavirus protease without small molecule or drug that was bind to this protease +The main notebook is a colab compatible Juypter notebook used to find possible drugs which can inhibit COVID-19. 10 each from mers and sars CMAP analysis were taken and the duplicates were removed. +This gave us a list of 14 possible drugs -ChEBI_39867 (1).sdf is sdf file of valproic acid used for Pyrx docking (Vina search space set to maximum) - - -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 -connectivity score) coronavirus infection - - -HCoV_EMC2012_24Hour_23631916_GSE45042.csv and icSARS_Cov_Day7_None_GSE50000.csv are data used for main CMap analysis +The respective SDF files for these ligands were then docked using PyRX and AutoDock Vina |