Druggability Analysis

Druggability index based on probe occupancy grids can be calculated using the following interface:


Input Files

Input files are probe occupancy grids calculated in the previous step, e.g. prefix_IPRO.dx, prefix_ICAM.dx, etc.

Options & Parameters

  1. This step involves selecting high affinity probe binding spots, clustering them, and then merging to assess druggability. Depending on parameter choice you may see different number of binding sites and some variation in their druggability. This will usually effect weakly druggable site. Ideal parameters that worked best for a set of diverse proteins are set as defaults and their detailed discussions can be found in [AB12].
  2. GUI will try to locate Python executable path, but if you do not see an entry, you will need to specify it manually. Results will be visualized immediately, in high resolution if selected so.

Output Files

Output from this step is a set of PDB files written into prefix folder and a .dso file that contains Python objects containing probe grids.