Fig. 6: Docking analysis and inhibitor similarity analysis of different generative models (n = 2000). | Nature Communications

Fig. 6: Docking analysis and inhibitor similarity analysis of different generative models (n = 2000).

From: ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning

Fig. 6

a t-SNE analysis of the chemical space distribution between the generated molecules and corresponding target-active compounds. Orange points represent the active compounds, and the color gradient of blue-green points represents the Vina scores of the generated molecules, with greener colors indicating better scores. Lighter colors (yellow to light green) indicate better scores ranging from −13 to −10 kcal·mol-1, while darker colors (green to dark blue) indicate worse scores ranging from −10 to −7 kcal·mol−1. It is important to note that the scores vary across different targets, and comparisons should be made within the same target for meaningful results. b KDE distribution of Ligand Efficiency (LE) for the molecules generated by different methods across three targets; c Distribution of the Vina scores of the generated molecules and their similarity to inhibitors.

Back to article page