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

BMC Bioinformatics

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

	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)

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.

ISSN: 1471-2105