Figure 1.

Three methods of selecting top drug candidates based on the GCN and MatchMaker prediction. Twenty-six drugs were selected for experimental testing by applying the predictions made by Node2Vec/GCN and MatchMaker models using three different methods. For Method 1, ten drugs were selected directly from top 60 drugs that were predicted to be most proximal to COVID-19 based on the GCN alone. For Methods 2 and 3, first, ten human protein targets were selected from the list of top 100 proteins that are most proximal to COVID-19 based on the GCN prediction. Following that, for Method 2, 14 drug candidates were selected from top ten top ranking PolypharmDB (i.e., 10,224 drugs from DrugBank⁹⁵ screened against 8525 human proteins; see Materials and Methods) candidates for each protein (i.e. ten single-target panels resulting in 100 candidates in total). For Method 3, nine out of the top 25 ranking PolypharmDB candidates for the ten-targets panel were selected as candidates, seven of which were already present in the list of candidates selected with Method 2. Please see Table 1 and Materials and Methods for further details.