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Items tagged with "docking" (2)

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Workflow Retrieve Single Molecule from ZINC - struc... (1)

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

Credits: User Steffen Möller

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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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...

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 1 | Citations: 0

Viewed: 138 times | Downloaded: 61 times

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Workflow Automatic Protein-Ligand Docking (1)

Created: 15/05/09 @ 03:36:40 | Last updated: 16/05/09 @ 04:36:19

Credits: User Jeffersontan

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Nimrod harnesses grid-based high-performance computing resources to evaluate a n umber of protein-ligand interaction algorithms. Different computational chemistry approaches are combined with non-linear optimization algorithms. This work is explained in Abramson, D. A., Amoreira, C., Baldridge, K. K., Berstis, L., Kondrick, C., Peachey, T. C., 2006, "A flexible grid framework for automatic protein-ligand docking", Proceedings of the Second IEEE International Conference on e-Science...

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 148 times | Downloaded: 69 times

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