The formula to calculate the Ligand Efficiency (EL) is:
\[ EL = \frac{G}{N} \]
Where:
Let's say the Gibbs free energy (\( G \)) is 500 Joules, and the number of non-hydrogen atoms (\( N \)) is 10. Using the formula:
\[ EL = \frac{500}{10} \]
We get:
\[ EL = 50 \]
So, the Ligand Efficiency (\( EL \)) is 50 J/atom.
Suppose the Gibbs free energy (\( G \)) is 1200 Joules, and the number of non-hydrogen atoms (\( N \)) is 15. Using the formula:
\[ EL = \frac{1200}{15} \]
We get:
\[ EL = 80 \]
So, the Ligand Efficiency (\( EL \)) is 80 J/atom.
Ligand Efficiency is a measure used in drug discovery to evaluate the binding efficiency of a ligand relative to its size. It is calculated by dividing the Gibbs free energy of binding by the number of non-hydrogen atoms in the ligand. This metric helps in identifying compounds that are both potent and efficient, which is crucial for developing effective drugs.
