Fig. 1From: Blood–brain barrier penetration prediction enhanced by uncertainty estimationAnalyzing molecules’ defects in M-data and the distribution of chemical space of S-data and M-data. a A list of defective molecules in M-data. b The distribution of max similarities inside M-data (blue) and max similarity of each molecule in S-data relative to M-data based on ECFP4 (red). c t-SNE distribution of M-data and S-data based on ECFP4Back to article page