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Ligand Efficiency Calculator

Formula

The formula to calculate the Ligand Efficiency (EL) is:

$EL = \frac{G}{N}$

Where:

$EL$ is the Ligand Efficiency.
$G$ is the Gibbs free energy (J).
$N$ is the number of non-hydrogen atoms.

Example

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.

Additional Example

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.

What is Ligand Efficiency?

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.