Fig 1.
Three main modules (A to C) are constructed in the proposed computational framework.
Fig 2.
Crystal structures of Spike 7LM9, 3CLpro 7JSU, and Nucleocapsid 7DE1.
Table 1.
Categories of features in the MACCS fingerprint.
Table 2.
Details of hyper-parameters setting of predictive models.
Fig 3.
Regression plots of R2 using MACCS fingerprint features.
Table 3.
Performance of the DTR model for the MACCS fingerprint.
Table 4.
Performance comparison of regression models using the MACCS fingerprint.
Fig 4.
3D interaction view of proteins, (a) 7LM9, (b) 7JSU, (c) 7DE1, with ligand ZINC03873365.
Table 5.
Drug Score of target proteins.
Table 6.
Top-ranked five ligands with target proteins.
Fig 5.
2D interaction view of top ranked ligands with 7JSU, 7LM9 and 7DE1 Proteins.
Table 7.
Physiochemical properties of selected drug compounds.
Table 8.
Short-listed drugs for repurposing in this study.