Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

Table 1

Conditions and characteristics of the docking simulations performed.

Software	Flexible residues	Protonation state of the ligands	Name of the simulation	AUC
Autodock4.2	Model A	Neutral	Simulation 1	0.737
Autodock4.2	Model B	Neutral	Simulation 2	0.747
Autodock Vina	Model A	Neutral	Simulation 3	0.790
Autodock Vina	Model B	Neutral	Simulation 4	0.833
Autodock Vina	Model B	pH 7.4	Simulation 5	0.833
Glide	Rigid	All possible	Simulation 6	0.737