In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target
Fig 5
MD-ranking 1 VS stage over the Pretswick library.
Enrichment plot obtained using an ECR methodology (black) from the combination of the ECR scoring function-based rank (ECR-SF) (green) and Morse-based rank (blue). 5 ns of MD for 100 complexes were carried out. We used 200 equidistant frames from the last 2 ns of MD simulation. The enrichment plot is normalized to the initial database (39-ligands and 1993 compounds). The violet line shows the threshold for the molecule selection for the MD-ranking 2 stage.