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(A) 2D structure representations of five lead compounds selected based on the highest CBE score (see Figure 2). The corresponding PubChem ID of each compound is shown as CID, whereas the compound identity in the LMW library is shown as LID. (B) Best AUTODOCK poses of lead compounds—namely, EGCG, WA, CG, 3PR, and luteolin with HupM and (C) are the best AUTODOCK poses of lead molecules with HupD. Abbreviations used: CID: PubChem ID; LID: compound ID in the LMW library.
