DrugBud-Suite/DockM8

Issues

• ERROR: Failed building wheel for prody

  #63 opened 8 days ago by P4j45
  15

• Add ability to generate protein conformational ensemble automatically

  #65 opened 18 days ago by Tonylac77
  0

• LigGrep Implementation

  #62 opened a month ago by HiteSit
  0

• DockM8 Scoring function for Thomson Sampling routine

  #61 opened a month ago by HiteSit
  0

• Questions regarding binding box

  #59 opened a month ago by abiotik
  1

• MMPBSA / MMGBSA Rescoring

  #60 opened a month ago by HiteSit
  0

• Add new binding site detection options

  #13 opened 6 months ago by Tonylac77
  0

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

  #18 opened 6 months ago by Tonylac77
  1

• Implement Python logging instead of custom printlog function

  #1 opened a month ago by Tonylac77
  0

• Implement New scoring functions

  #11 opened 6 months ago by Tonylac77
  0

• Error while running dockm8.ipynb

  #57 opened a month ago by abiotik
  7

• Improve software installation using Python scripts

  #55 opened 2 months ago by Tonylac77
  0

• Reorganise Scoring Functions with classes for each function

  #53 opened 2 months ago by Tonylac77
  0

• Add faster docking methods

  #10 opened 6 months ago by Tonylac77
  0

• Allow library property prefiltering before docking

  #6 opened 3 months ago by Tonylac77
  0

• Create multipage streamlit app

  #43 opened 3 months ago by Tonylac77
  0

• Improve docking pose post processing and filtering

  #15 opened 6 months ago by Tonylac77
  0

• Add new pose selection algorithms

  #42 opened 4 months ago by Tonylac77
  0

• Fix docking generating incorrect number of poses

  #34 opened 4 months ago by Tonylac77
  0

• Implement Pytest testing framework

  #8 opened 6 months ago by Tonylac77
  0

• Add better reporting after docking run

  #16 opened 6 months ago by Tonylac77
  0

• Check if links are updated

  #39 opened 4 months ago by AndreaVolkamer
  1

• Fix library preparation missing compounds

  #35 opened 4 months ago by Tonylac77
  0

• Implement pdb fixer in protein preparation

  #29 opened 5 months ago by Tonylac77
  0

• Use config file instead off a long list of arguments for dockm8.py

  #30 opened 5 months ago by Tonylac77
  0

• Implement class structure

  #14 opened 6 months ago by Tonylac77
  0

• Reorganise library preparation scripts into a folder

  #27 opened 5 months ago by Tonylac77
  0

• Split pocket finding scripts and add pocket_finding folder

  #23 opened 5 months ago by Tonylac77
  0

• GypsumDL adds an extra molecule to the final_library.sdf file to store its parameters, remove that

  #20 opened 5 months ago by Tonylac77
  0

• Split docking scripts so that each program has it's own script

  #19 opened 5 months ago by Tonylac77
  0

• Add ability to perform LBVS before docking

  #5 opened 6 months ago by Tonylac77
  0

• Improve conformer generation

  #17 opened 6 months ago by Tonylac77
  0

• Implement PyPackIT as a package manager

  #9 opened 6 months ago by Tonylac77
  0

• Implement Active learning for docking score prediction

  #7 opened 6 months ago by Tonylac77
  0

• Use database for handling molecule and avoiding repeat calculations

  #4 opened 6 months ago by Tonylac77
  0

• Add automatic protein structure retrieval using UniProt ID and PDBminer

  #3 opened 6 months ago by Tonylac77
  0

• Create conda package

  #2 opened 6 months ago by Tonylac77
  0