Skip to main content
. Author manuscript; available in PMC: 2021 Jul 14.
Published in final edited form as: J Chem Inf Model. 2020 Aug 4;60(8):3722–3730. doi: 10.1021/acs.jcim.0c00263

Figure 1.

Figure 1

Removing receptor information does not cause total collapse in discriminative power for Gnina or DenseFS-based CNNs. Precision-recall and receiver-operator characteristic curves for the Ligand-and-receptor and Ligand-only tests. Models shown are Baseline (a, b), OriginalFS (c, d), TransFS (e, f) and RedockedFS (g, h). Green lines indicate held-out DUD-E target test sets with both receptor and ligand information (Ligand-and-receptor test); purple lines are the same set but with only ligand information given (Ligand-only test).