Table 5 Assignment of clusters \(\:{Cls}_{m}^{\left({\upalpha\:}\right)}\left(\text{S}\text{e}\text{t}\:i\right)\) to perpendicular mode.
From: Affinity of drug candidates binding to SARS-CoV-2 PLpro assessed using a generalized-ensemble method
System (\(\:{\upalpha\:}\)) | Cluster (\(\:\text{m}\)) |
|---|---|
\(\:{\upalpha\:}=\) PLpro–GRL0617 | \(\:{Cls}_{3}^{\left({\upalpha\:}\right)}\left(\text{S}\text{e}\text{t}\:1\right){,\:Cls}_{3}^{\left({\upalpha\:}\right)}\left(\text{S}\text{e}\text{t}\:2\right)\), \(\:{Cls}_{2}^{\left({\upalpha\:}\right)}\left(\text{S}\text{e}\text{t}\:3\right)\) |
\(\:{\upalpha\:}=\) PLpro–XR8-24 | No cluster detected |
\(\:{\upalpha\:}=\) PLpro–XR8-23 | \(\:Cl{s}_{2}^{\left(\alpha\:\right)}\left(\text{S}\text{e}\text{t}\:1\right),\:Cl{s}_{1}^{\left(\alpha\:\right)}\left(\text{S}\text{e}\text{t}\:2\right),\) \(\:Cl{s}_{2}^{\left(\alpha\:\right)}\left(\text{S}\text{e}\text{t}\:3\right)\) |
\(\:{\upalpha\:}=\) PLpro–ZN-3-56 | No cluster detected |
