Allow for active compound retrieval from CHEMBL and other datasets for decoy generation

[Tonylac77]

Collect the known actives (positive controls) for retrospective analysis. For a given target, these can be found in the scientific literature, patent literature or public databases such as IUPHAR/BPS114, ChEMBL115 or ZINC9,99,116, or available in-house.

While it may be possible to find dozens of actives, it is likely that many come from the same chemical series. For a rigorous control analysis, redundant (i.e., highly similar) compounds should be clustered and the most potent compound selected.While it may be possible to find dozens of actives, it is likely that many come from the same chemical series. For a rigorous control analysis, redundant (i.e., highly similar) compounds should be clustered and the most potent compound selected.While it may be possible to find dozens of actives, it is likely that many come from the same chemical series. For a rigorous control analysis, redundant (i.e., highly similar) compounds should be clustered and the most potent compound selected.

[HiteSit]

Give a look to this:

https://github.com/OlivierBeq/Papyrus-scripts