| REAGENT or RESOURCE | SOURCE | IDENTIFIER |
|---|---|---|
| Deposited Data | ||
| ChEMBL22 | Gaulton et al., 2016 | https://www.ebi.ac.uk/chembl/; RRID: SCR_014042 |
| BindingDB | Gilson et al., 2016 | https://www.bindingdb.org; RRID: SCR_000390 |
| canSAR v3 | Tym et al., 2016 | http://cansar.icr.ac.uk/; RRID: SCR_006794 |
| Software and Algorithms | ||
| Scaffold Tree Algorithm (implemented using Pipeline Pilot, Dassault Systèmes BIOVIA, Pipeline Pilot, 9.5, San Diego: Dassault Systèmes, 2017) | Langdon et al., 2011 | http://probeminer.icr.ac.uk/#/download |
| PAINS FILTERS (Implemented using VORTEX), Adapted from Chris Swain’s MacInChemBlog | Baell and Walters, 2014 | https://www.macinchem.org/reviews/pains/painsFilter.php |
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