Ligand efficiency
Measure of a ligand's binding energy per atom / From Wikipedia, the free encyclopedia
Ligand efficiency is a measurement of the binding energy per atom of a ligand to its binding partner, such as a receptor or enzyme.[1]
Ligand efficiency is used in drug discovery research programs to assist in narrowing focus to lead compounds with optimal combinations of physicochemical properties and pharmacological properties.[2]
Mathematically, ligand efficiency (LE) can be defined as the ratio of Gibbs free energy (ΔG) to the number of non-hydrogen atoms of the compound:
- LE = -(ΔG)/N
where ΔG = −RTlnKi and N is the number of non-hydrogen atoms.[3] It can be transformed to the equation:[4]
- LE = 1.4(−log IC50)/N