Fig. 7: Drug candidate identification and drug repurposing for COVID-19 based on ColdstartCPI’s prediction. | Nature Communications

Fig. 7: Drug candidate identification and drug repurposing for COVID-19 based on ColdstartCPI’s prediction.

From: ColdstartCPI: Induced-fit theory-guided DTI predictive model with improved generalization performance

Fig. 7

a The distribution of pocket docking affinities of the top 100 compound candidates with R1AB (number of data points n = 100, 67, 23, 100 in each group; center line, median; box limits, upper and lower quartiles; whiskers, maximum and minimum values; white circles, mean values dots, outliers). b The docking result and non-covalent interactions of CNP0111583 with R1AB (UniProt ID: P0DTD1, PDB ID: 5RMH). c The distribution of blind docking affinities of the top 100 compound candidates with R1AB (number of data points n = 100, 67, 23, 100 in each group). d The docking pose and non-covalent interactions of CNP0290973 with R1AB. e The distribution of docking affinities of the top 50 protein candidates with Baricitinib (number of data points n = 50, 43, 7, 50 in each group). f The docking pose and non-covalent interactions of Baricitinib (DrugBank ID: DB11817) with cAMP-dependent protein kinase inhibitor alpha (PKIA, UniProt ID: P61925, PDB ID: 1CMK). In b, d, and f, the legends show the types of protein-ligand interactions, which have been introduced in detail in Supplementary Note 4. Source data are provided as a Source Data file.

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