Table 3.

The ranking, binding affinity, and confidence score for the interactions between Nirmatrelvir, Bofutrelvir, Selinexor, and SARS-CoV-2 3CLpro.

Rank	Interaction	Binding Affinity	Confidence Score
1	Nirmatrelvir-SARS-CoV-2	7.89	0.51
2	Nirmatrelvir-SARS-CoV-2	7.59	0.46
3	Nirmatrelvir-SARS-CoV-2	7.71	0.46
1	Bofutrelvir-SARS-CoV-2	6.96	0.61
2	Bofutrelvir-SARS-CoV-2	7.14	0.60
3	Bofutrelvir-SARS-CoV-2	7.01	0.61
1	Selinexor-SARS-CoV-2	6.76	0.48
2	Selinexor-SARS-CoV-2	7.02	0.48
3	Selinexor-SARS-CoV-2	6.89	0.47

Notes: Binding Affinity: The binding affinity scores are calculated using the DynamicBound software (https://neurosnap.ai/service/DynamicBind, accessed on 10 October 2024), where higher positive values indicate stronger binding affinity. Confidence Score: The confidence score represents the reliability of the binding affinity prediction, with values closer to 1.0, indicating higher confidence in the prediction accuracy.