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. 2021 Apr 12:bbab111. doi: 10.1093/bib/bbab111

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© The Author(s) 2021. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

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(A) Novel scaffolds which are predicted as inhibitors of RBD:hACE2 interaction by the ML approach. Representatives from some of clusters with similarity to known FDA Approved drugs are shown in bold. (B) Shows the cluster 167 representative compound (yellow sticks) docked onto RBD pocket 2 with residue Q493 shown in red sticks. The inset box shows the interacting residues of docked compound in red sticks with res Y453 shown in pink. The two hydrogen bonds formed are shown with green dashed lines indicated by arrows.