1clickdocking
Differences
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1clickdocking [2013/02/25 15:40] – [Docking protocol] rkiss | 1clickdocking [2013/10/10 15:53] – flack | ||
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{{: | {{: | ||
- | Docking predicts the binding orientation and affinity of a ligand to a target. [[https:// | + | Docking predicts the binding orientation and affinity of a ligand to a target. [[https:// |
===== When to use ===== | ===== When to use ===== | ||
- | When you are looking for the binding mode or docking score of a particular ligand, [[https:// | + | When you are looking for the binding mode or docking score of a particular ligand, [[https:// |
===== How to use ===== | ===== How to use ===== | ||
- | [[https:// | + | [[https:// |
===== Results ===== | ===== Results ===== | ||
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**3. Conversion of ligand 2D MOL to 3D MOL** | **3. Conversion of ligand 2D MOL to 3D MOL** | ||
- | Conversion is carried out by [[http:// | + | Conversion is carried out by [[http:// |
**4. Conversion of ligand 3D MOL to PDBQT** | **4. Conversion of ligand 3D MOL to PDBQT** | ||
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-A “None” (do not make any repairs) | -A “None” (do not make any repairs) | ||
+ | |||
-C (preserve input charges ie do not add new charges) | -C (preserve input charges ie do not add new charges) | ||
+ | |||
-U “None” (no clean-up) | -U “None” (no clean-up) | ||
1clickdocking.txt · Last modified: 2024/04/09 09:55 by rkiss