Related Experiment Video
Updated: Mar 21, 2026

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
Prediction accuracy of ligand binding kinetics
1Department of Pharmacology and Computational Medicine Program, University of North Carolina - Chapel Hill, Chapel Hill, North Carolina 27599.
Abstract:
Ligand binding kinetics including the binding (kon) and dissociation (koff) rates are critical parameters for drug design. The drug residence time or dissociation rate has been shown to correlate with their efficacies better than binding affinities. Here, we have collected computational predictions of absolute ligand binding and dissociation rates and analyzed distributions of their prediction accuracies through comparison with available experimental data. Based on the analysis findings, quantitative criteria are suggested for evaluating the prediction accuracy of ligand binding kinetics.
More Related Videos
13:26Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
Published on: September 13, 2014
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Related Concept Videos
The Equilibrium Binding Constant and Binding Strength
The Equilibrium Binding Constant and Binding Strength
Ligand Binding Sites
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites
Conserved Binding Sites
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
Protein-Drug Binding: Determination Methods
Indirect methods involve isolating the bound drug from its free form in biological samples such as blood, serum, or plasma. These techniques aim to measure the percentage of drugs bound to proteins. Equilibrium dialysis is a commonly used method where the free drug concentration at equilibrium is measured by separating the bound...