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Table 3 Protein – inhibitor groups

From: In silico work flow for scaffold hopping in Leishmania

Groups

Status considered

Proteins

A

Protein-inhibitor complex structure available

PTR I

Modelling not required for protein

Inhibitor’s position and coordinates known

Docking not necessary

B

Protein-inhibitor complexes not available

TR (from L. major & T. brucei) ATP dependant PFK dUTPase, NNH

Modelling required for protein from close homolog or structure available

Inhibitor pose & coordinates taken from known homologous complex

Docking performed with positioned ligand

C

Protein-inhibitor complex not available

TS, GalE, GLO1

Modelling required for protein from close homolog

Inhibitors are drawn ab initio and energy minimized

Blind docking performed based on the putative active site found in the literature