ChemFlow
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IFMlab
Computational Chemistry Workflows
A simple docking and validation of protocol using DUD-E as decoys must be provided in the tutorial 1 - Brief DockFlow description 2 - What's the tutorial about: simple docking...
A virtual screening with multiple known ligands could be included (maybe also including DUD-E as decoys) must be provided in the tutorial. 1 - Brief DockFlow VS mode description 2...
ScoreFlow should work in method Notebook should be able to compare Scoring functions, and report False Positives and False negatives, Top 3,5,10 lists and ROC.
What's docking, False Positive and False Negatives, ROC, ligand efficiency, enrichment, this kind of things.
This didn't cause any problem with GNU parallel and 8 cores for now, but on mazinger the final results in the CSV tables (ranking.csv) are completely messed up. We need...
AffinityFlow is the one to perform MM(PB,GB)SA and probably LIE on MD trajectories. It is an specialization of ScoreFlow, but we "market" it as a separate tool.