Add example folder for DockFlow

[diegoenry]

Provide an example input, containing at least one complex with known solution for "redock"

HIV-1 is not the best but can be the case.

DockFlow has some possible scenarios that should be addressed by the notebooks.

• Docking Protocol validation - Simple docking: with known results for one complex.
• Docking Protocol validation - Cross docking: with known results for more than one complex.
• Protocol validation - Simple docking: with known results for one complex. ** Docking Notebooks must be able to compare runs with different parameters.
• Virtual Screening Protocol validation - with known results for some complexes, actives, inactives, DUD-E

Default evaluation metrics (please update)

• Docking RMSD to reference structure (if available) RMSDFlow options to allow flexibility
• Virtual Screening Area under the receiver operating characteristic curve (ROC) Area under the accumulation curve (AUAC) Average rank of actives (Fraction of actives among Top3,5,10... ) Enrichment factor (EF) ** Robust initial enhancement (RIE) (Future)

Example of the expected output

[cbouy]

Tutorials available :

• [X] Simple docking with a reference structure
• [X] Protocol comparison - Simple docking with different protocols, with a reference structure