Follow-up suggestions for EV-D68 3C protease fragment-based drug-discovery campaign of ASAP consortium.
Pipeline name Enterovirus D68 3C protease: https://asapdiscovery.org/pipeline/
Family: Picornaviridae
Targeting details: https://www.notion.so/asapdiscovery/Targeting-Opportunity-Enterovirus-3C-protease-A71-89ebfbb23d4d47f6848ecabc432fed17
XChem data: https://fragalysis.diamond.ac.uk/viewer/react/preview/target/D68EV3CPROA
Three rounds were performed of the first round. First round in old folder —includes pptx, pse etc etc. Iter3 is a terse datadump of the third round. Raw data file:
- _mergers are the merged compounds (panda pickled dataframes)
- _analogues are the analogues from catalogue via NextMove SmallWorld (http://sw.docking.org)
- _placements are the placed (~ docked) analogues
In these the column outcome when acceptable is used.
