Fig. 3
From: Deep learning pipeline for accelerating virtual screening in drug discovery
Comprehensive visualization of molecular data characteristics. (A) Distribution of molecular weights across the dataset, highlighted with a gradient color scheme to enhance visibility. (B) Boxplot illustrating the variance and distribution of molecular weights segmented by label, facilitating comparison between different groups. (C) Heatmap of the correlation matrix displaying the relationships between numerical features within the data, annotated for clarity. (D) Scatter plot showing the relationship between the number of rotatable bonds and the topological polar surface area (TPSA) with data points colored by label, providing insights into molecular flexibility and polar surface characteristics.
