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The Equilibrium Binding Constant and Binding Strength

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Prediction accuracy of ligand binding kinetics.

Fu Xiao¹, Yinglong Miao¹

¹Department of Pharmacology and Computational Medicine Program, University of North Carolina - Chapel Hill, Chapel Hill, North Carolina 27599.

Biophysical Journal

|March 20, 2026

Summary

Drug design relies on ligand binding kinetics, specifically binding (k_on) and dissociation (k_off) rates. This study evaluates computational prediction accuracy for these rates, proposing criteria for assessing prediction quality in drug discovery.

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Area of Science:

Computational chemistry
Pharmacology
Drug discovery

Background:

Ligand binding kinetics, including binding (k_on) and dissociation (k_off) rates, are crucial for effective drug design.
Drug residence time, determined by dissociation rates, often shows a stronger correlation with therapeutic efficacy than simple binding affinities.

Purpose of the Study:

To collect and analyze computational predictions of absolute ligand binding and dissociation rates.
To assess the prediction accuracy of these kinetic parameters by comparing them with experimental data.
To propose quantitative criteria for evaluating the accuracy of ligand binding kinetics predictions.

Main Methods:

Gathering computational predictions for k_on and k_off rates.
Comparing predicted rates with experimentally determined values.
Analyzing the distribution of prediction accuracies.

Main Results:

The study analyzed the accuracy distributions of computational predictions for ligand binding and dissociation rates.
Variability in prediction accuracies was observed when compared against experimental data.

Conclusions:

Quantitative criteria for evaluating the prediction accuracy of ligand binding kinetics are proposed based on the analysis.
These criteria can aid in selecting reliable computational methods for drug design.