[Dock-fans] ligand file input

BRILLET Loraine 216515 loraine.brillet at cea.fr
Mon Jul 16 00:18:39 PDT 2007


Dear all,

 

I have noticed that the Tripos mol2 atom/bond types given to ligands
when converting them to mol2 format depend on the program used to do
that. For example, I used Chimera and OpenBabel to prepare the mol2 file
for nocodazole (adding H and partial charges). You can see that the
atom/bond types are different (see files included).

Do these different atom/bond types have an influence on the docking
results with DOCK?

 

Regards,

 

Loraine Brillet

 

 

 

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