ADL: docking libraries

mohsen ramezanpour ramezanpour.mohsen at gmail.com
Tue Nov 1 02:53:24 PDT 2011


Dear users

I have 2 libraries of ligands and proteins(50 ligands and 50 proteins)
and I am interested to dock all ligands to all proteins.

It seems to me that I have 2 solutions for this problem:
1- I have to *dock each ligand to all proteins* and repeat this process for
*all ligands*
2-I have to *dock each protein to all ligands* and repeat this process for *all
proteins*

Which one is possible and easier with Autogrid and Autodock?
Note: each protein have only one Active site,So all ligands will dock to
the same Active site

Please let me know how can I solve this problem
Do you know any tutorial related to this problem?

Thanks in advance for your ideas
Best
Mohsen


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