Platform Modes

Here you have a general description of all possible modes and a specific description of each of them.

The platform is divided in two big packages called:

• PELE: Design to explore the protein-ligand conformational space in matter of hours. You can perform:

  • Pose Prediction

  • Docking Refinment

  • Pocket Exploration with pose prediction

  • Receptor sampling via PCA

  • Pose minimization

  • Binding and unbinding path

  
  

• FragPELE

  • HT-fragment screening

  • peptide growing (Into development)

• PELE Modes
  • Induced fit_fast
  • Induced fit_exhaustive
  • Pocket Exploration
  • Rescoring
  • Local Exploration
  • Biased
  • Exit path

• FragPELE Modes
  • HT Mode
  • LT Mode