Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation

Table 2

The description of four scoring functions.

Index	Scoring function	Description
A	ASE Scoring	The distance between all ligand atom-receptor atom pairs and ligand atom-alpha sphere pairs.
B	Affinity dG Scoring	The enthalpic contribution to the free energy of various interaction including interactions between hydrogen bond donor-acceptor pairs, ionic interactions, metal ligation, hydrophobic interactions, interactions between hydrophobic and polar atoms, and interactions between any two atoms.
C	Alpha HB Scoring	Combination of two measurements between the geometric fit of the ligand to the binding site and hydrogen bonding effects.
D	London dG Scoring	The free energy for binding of ligand including the gain/loss of rotational and translational entropy, the loss of flexibility of the ligand, geometric imperfections of hydrogen bonds and metal ligation, and the desolvation energy of atom.