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PostPosted: Sat Aug 28, 2010 9:27 am 
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Hi,
I am using autodock 4 doing virtual screening against NCI diversity set II, How can i convert SDF or SMILES format to mol2 format that can be recognized by autodock 4? Thank you very much!


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PostPosted: Sat Oct 02, 2010 1:00 pm 
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I'm interest in this one too. Any answers?


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PostPosted: Tue Nov 29, 2011 8:49 am 
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Hello,

You can use openbabel Software this is format converter.
Good luck!


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PostPosted: Tue Jan 31, 2012 7:17 pm 
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Hi,

the ZINC database has the NCI div.set II that is filtered to remove non-drug-like molecules, and tautomers and 3D already structures generated: http://zinc.docking.org/catalogs/ncidiv

You can download the PDBQT files ready to be docked with Autodock or AutoDock Vina directly here:
http://zinc.docking.org/pdbqt/

Hope this helps,

Stefano


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