In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target
Fig 3
Flexi-pharma VS stage over the Pretswick library.
Average enrichment plot of the Pretswick library using the flexi-pharma stage over MD conformations of ligand-free CaFADS. The affinity-grid threshold value is 0.1% and 600 equidistant frames obtained from an MD of 60 ns were used [42]. The flexi-pharma number of votes for each molecule was used as a score to calculate the EPs. Bootstrapping analysis was performed by sampling with replacement 100 times to obtain the average EP and its standard deviation. The violet line shows the screening threshold (≈30%) for the selection of molecules to be filtered and passed onto the second stage.