dockingvina
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| dockingvina [2013/01/14 08:53] – sanmark | dockingvina [2014/01/01 20:47] – [How to use] flack | ||
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| Docking results are ranked by docking scores (the more negative the better), which indicates how well the ligand is predicted to bind to the target. It is, however, also important to check the binding mode and analyze whether it is in agreement with a priori knowledge. | Docking results are ranked by docking scores (the more negative the better), which indicates how well the ligand is predicted to bind to the target. It is, however, also important to check the binding mode and analyze whether it is in agreement with a priori knowledge. | ||
| - | Since docking is one of the most computationally intensive drug discovery tools, it is highly recommended to apply it in the last steps in a screening workflow. [[mculepropertyfilter|mcule property filter]], [[reos|REOS filter]] and [[diversitysel|Diversity selection]] might be used to narrow down the search space to apply the Docking (Vina) step to the most interesting candidates only. | + | Since docking is one of the most computationally intensive drug discovery tools, it is highly recommended to apply it in the last steps in a screening workflow. [[basicpropertyfilter|basic property filter]], [[reos|REOS filter]] and [[diversitysel|Diversity selection]] might be used to narrow down the search space to apply the Docking (Vina) step to the most interesting candidates only. |
| ==== Options ==== | ==== Options ==== | ||
dockingvina.txt · Last modified: 2014/03/29 20:58 by flack