Skip to main content

Advertisement

Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Exploring the GDB-13 chemical space using deep generative models

Fig. 6

af MQN PCA plots (Explained variance: \(PCA_{1} = 51.3 \% , PCA_{2} = 12,2 \%\)) calculated from a 130 million stratified sample of GDB-13 with 5 million molecules from each frequency value (0–25) colored by different descriptors. In all plots each pixel represents a group of similar molecules and its color represents the average value of a given descriptor. The colors rank from minimum to maximum: dark blue, cyan, green, yellow, orange, red and magenta. Each plot has the numeric range (min–max) between brackets after its title. Plots are colored by: a Number of trained models that generate each molecule. b Occupancy of every pixel. c Number of cyclic bonds. d Number of carbon atoms

Back to article page