Crash cource
Autodock_result #FOLDER This folder contains docking-results from Autodock by Osman
glide_dock_minh #FOLDER This folder contains docking-results from Glide/Schrodinger by Minh
INPUT --> OUTPUT: 657 structures from ChEMBLID (628 compounds active: pChEMBL_value > 5.0) + 1000 decoys from Schrodinger_decoys_set --> 1657 structures to LigPrep --> 2599 OUT of LigPrep --> Ligand Docking by Glide --> 2536 structures (chosen 20 poses per ligand) --> Dropped duplicates by ChEMBLID by using Python --> 1618 structures remained --> Enrichment
Protein Preparation:
- Used pH-value from PDB: 7,2
Grid Generation:
- Constraints: 4 --> Chlorine, ASP106, ARG201, ARG205