Identification of African Swine Fever Virus Inhibitors through High Performance Virtual Screening Using Machine Learning

Figures

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  Figure 1. PCA plot and heatmap of selected binding sites on the AsfvPolX protein. (A) PCA of selected potential binding sites on AsfvPolX protein structures. The loading plot vectors are represented by arrows for each SiteMap parameter. The red, blue, and green dots represent Class I, Class II, and Class III, respectively. (B) The heatmap clustering of the SiteMap parameters of the selected binding sites on AsfvPolX protein. Blue color represents low and red color represents high score levels. Both the heatmap and PCA were constructed using R software version 4.0.1 (6 June 2021).

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  Figure 2. Probability density curves for the highly relevant SiteMap parameters of the binding pocket for three classes. The X-axis represents the SiteMap parameters, and the Y-axis represents the probability density.

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  Figure 3. Comparison of docking results obtained from selected binding sites on each AsfvPolX protein. (A) Probability density curves of the Glide docking score. The X-axis represents the docking score of each structure-ligand pair, and the Y-axis represents the probability density. (B) Boxplots for Glide docking score distributions of each structure. The black line indicates the median result for each crystal structure.

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  Figure 4. Comparison of the docking performance of three classes across the AsfvPolX dataset. (A) Boxplots for Glide docking score distributions of each crystal structure. The black line indicates the median result for each crystal structure. (B) The probability density curves of Glide docking score. The X-axis represents the docking score of each structure-ligand pair, and the Y-axis represents the probability density.

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  Figure 5. Visual representation of the chemical space and probability density curves of the AsfvPolX dataset. (A) PCA clustering plot of the chemical space of three classes across the AsfvPolX dataset. The red, blue, and green dots correspond to Class I, Class II, and Class III, respectively. (B) The loading plot vectors are represented by arrows for each physicochemical property. (C) The red and yellow dots correspond to Cluster 1 and Cluster 2, respectively. (D) The probability density curves of the Glide docking score. The X-axis represents the docking score of each structure-ligand pair, and the Y-axis represents the probability density.

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  Figure 6. Circular hierarchical cluster analysis (HCA) dendrogram of Cluster II using Euclidean distances and average linkage showing four clusters. Each cluster is colored differently.

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  Figure 7. Cangrelor and fostamatinib inhibits AsfvPolX activity. Cangrelor and fostamatinib was mixed with 100 ng of AsfvPolX for 10 min and polymerase activities were measured as described in Materials and Methods.