Extended Data Fig. 2: Initial hits and selected analogues against AmpC.
From: Ultra-large library docking for discovering new chemotypes
The five initial hits are shown in the left column. Under each compound, the first row includes the ZINC identifier; the second row is the cluster rank (position in cluster head list sorted by DOCK score) with global rank (position in unclustered hit list sorted by DOCK score) shown in brackets; the third row is the Tc value (Tanimoto coefficient to known AmpC inhibitors in ChEMBL); the fourth row is the Ki value. Five selected analogues for the corresponding hits are shown in the right column. Under each compound, the first row includes the ZINC identifier; the second row is the Tc value; and the third row is the Ki value.
