Grouping of Inhibitors into Potency Tiers

In many medicinal chemistry projects involving enzyme inhibitors are potential pharmaceutical agents, we are not necessarily interested in any absolute value of potency (such as the precise values of the inhibition constants) but mostly in properly ranking a group of compounds.

This appears to be a simple enough task, until we take into account the fact that any quantitative measure of potency is always associated with some inevitable degree of experimental uncertainty. In particular, several enzyme inhibitors may differ in the nominal value of the inhibition constant, and yet should be considered identical in terms of potency if those inhibition constants are identical within the margin of error.

Here we describe an algorithm that sorts a group of enzyme inhibitors into tiers of nearly identical potency, based on the confidence interval of the mean pK_i value for each inhibitor. The confidence intervals are computed by standard statistical methods form replicates (at least n = 2).

Data Submission Form

Use this form to upload a data file for analysis.

Examples

A list of example problems, including links to appropriate data files to submit for analysis.

Theory

Theoretical basis for the inhibitor potency grouping algorithm.