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 |