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Table 1 Summary of in silico antibacterial predictions

From: Antibacterial mechanisms identified through structural systems pharmacology

Screen Ligand ID Target name SMAP prediction (significant) Antibacterial simulation Functional site overlap
Negative control BGC - - - -
Positive control: PEP analogue FCN BtuC × × -
Positive control: sulfonamide YTZ FolP × × -
Positve control: trimethoprim TOP RibD × × ×
Positve control: trimethoprim TOP IspU × × ×
Positve control: trimethoprim TOP EntA × × ×
Positve control: trimethoprim TOP FabG × × ×
Positve control: trimethoprim TOP KdtA × × -
Positve control: trimethoprim TOP MurJ × × -
Positve control: trimethoprim TOP WaaB × × -
Positve control: trimethoprim TOP MenH × × -
Positve control: trimethoprim TOP WaaQ × × -
Positve control: trimethoprim TOP MoeA × × -
Positve control: trimethoprim TOP TyrA × × -
Positve control: chlorophenol H3P - - - -
Antibacterials of unknown mechanism 028 IspA × × ×
Antibacterials of unknown mechanism 028 IspB × × ×
Antibacterials of unknown mechanism 4AZ - - - -
Antibacterials of unknown mechanism 2OB PheA × × ×
Antibacterials of unknown mechanism 2OB AcpP × × ×
Antibacterials of unknown mechanism 2OB EntA × × ×
Antibacterials of unknown mechanism 2OB AtpB × × ×
Antibacterials of unknown mechanism 2OB CyoB × × ×
Antibacterials of unknown mechanism 2OB Cytochrome bo terminal oxidase × × ×
Antibacterials of unknown mechanism 2OB Succinate dehydrogenase × × ×
Antibacterials of unknown mechanism 2OB MurJ × × -
Antibacterials of unknown mechanism 2OB ProC × × -
Antibacterials of unknown mechanism 2OB ArgA × × -
Antibacterials of unknown mechanism 2OB IspU × × -
Antibacterials of unknown mechanism 2OB NuoB × × -
Antibacterials of unknown mechanism 2OB CyoC × × -
Antibacterials of unknown mechanism 2OB GdhA × × -
Antibacterials of unknown mechanism 2OB PpK × × -
Antibacterials of unknown mechanism 2OB FadE × × -
Novel target: TrpB F6F TrpB × × ×
Novel target: TrpB PLT TrpB × × ×
Novel target: TrpB 7MN TrpB × × ×
Novel target: TrpB IDM TrpB × × ×
Novel target: TrpB PLS TrpB × × ×
Novel target: PdxB - PdxB - × -
Novel target: PyrE - PyrE - × -