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Steffen Möller

Retrieve Single Molecule from ZINC - structure and figure (v1)

Created: 24/08/08 @ 22:52:26 | Last updated: 25/08/08 @ 21:57:16

Credits: Steffen Möller

License: Creative Commons Attribution-Share Alike 3.0 License

The ZINC database (http;//zinc.docking.org) is a collection of substances with known structures and some chemical characterisation that are commercially available. It is freely available and a much respected resource for computational screening for functional compounds. With the ZINC ID at hand, the ZINC web site is contacted and from there the URL parsed the refence to the real data. This workflow does not scale for regular docking applications. One would retrieve a collection of data inst...

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