Stochastic Neighbor Embedding. The t-SNE projection was performed with the "tsne" function of MATLAB R2020a 44 on Morgan Fingerprints ('Distance' = 'jaccard'). The perplexity value was optimized from 5 to 50 with a step equal to 10 to minimize the compression error. A perplexity equal to 5 was chosen, corresponding to the minimum compression error (0.328).