Custom formula example in tables:Calculating Ligand Efficiency & Ligand-Lipophilicity Efficiency

[Brian Marsden]

Given a molecule table with a column named 'IC50' which contains the IC50 of the compound in uM, one can calculate LE & LLE as follows:

1) Calculation of Ligand Efficiency:

add column moltable function = "IC50>0?1.4*(-Log(IC50*Power(10,-6),10.))/Nof_Atoms(mol,'[!H]'):ND" name="LE"

2) Calculation of ligand-lipophilicity efficiency (LLE):

add column moltable function = "IC50>0?(-Log(IC50*Power(10,-6),10.)-MolLogP(mol)):ND" name="LLE"

[Andrew Orry]

Q. How to obtain IC50 from Ligand Efficiency?

A.To get  IC50 from LE (column called 'LE')  in table 't' you can use the formula below:

add column t function = "Power( 10. 6. - Nof_Atoms(mol,'[!H]') *(LE/1.4) )" name="IC50"