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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

-

×

-