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Table 2 Decision table used to determine ligand type based on the five possible outcomes of CDA.

From: Competitive molecular docking approach for predicting estrogen receptor subtype α agonists and antagonists

  Outcomes Ligand Type
  Agonist SDM Antagonist SDM  
Docking Negative Negative Non-binder
  Positive Negative Agonist
  Negative Positive Antagonist
  Positive Positive Agonist (dock score for agonist SDM < antagonist SDM)
  Positive Positive Antagonist (dock score for antagonist SDM < agonist SDM)
  1. The first three rows of the table show straightforward ligand type determination. On the other hand, for a ligand that docks to both agonist and antagonist SDMs, its ligand-type is determined using the dock scores of the respective SDMs whereby the lower score is favored over the higher. A positive outcome indicates that a ligand can dock in the structure, vice versa for a negative outcome.