Fragment-based virtual screening with docking and pose scoring
public
1yr ago
Version:
v0.1.4
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Dock a compound library against a target protein with rDock and validate the poses generated against a reference fragment using SuCOS to compare the feature overlap. Poses are filtered by a user-specified SuCOS threshold.
A list of fragments should be specified which will be used to define the cavity for docking, using the 'Frankenstein ligand' technique. For more details, please see https://www.informaticsmatters.com/blog/2018/11/23/cavities-and-frankenstein-molecules.html
Compounds are split into collections and then recombined to allow the workflow to be run in a highly parallelized fashion. To specify the level of parallelization, use the 'Collection size' parameter.
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Created: 1yr ago
Updated: 1yr ago
Maitainers:
public
URL:
https://github.com/iwc-workflows/fragment-based-docking-scoring
Name:
fragment-based-docking-scoring-main
Version:
v0.1.4
Downloaded:
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Copyright:
Public Domain
License:
MIT License
Keywords:
- Future updates
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