Related Experiment Video
Updated: May 31, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Structure-based quantitative structure--activity relationship modeling of estrogen receptor β-ligands
Xialan Dong1, Solomon G Hilliard, Weifan Zheng
1Department of Pharmaceutical Sciences, College of Science & Technology and BRITE Institute, North Carolina Central University, Durham, NC 27707, USA.
Background:
A variety of chemotypes have been studied as estrogen receptor (ER) β-selective ligands for potential drugs against various indications, including neurodegenerative diseases. Their structure--activity relationship data and the x-ray structures of the ERβ ligand-binding domain bound with different ligands have become available. Thus, it is vitally important for future development of ERβ-selective ligands that robust quantitative structure-activity relationship (QSAR) models be built.
Methods/Results:
We employed a newly developed structure--based QSAR method (structure-based pharmacophore keys QSAR) that utilizes both the structure--activity relationship data and the 3D structural information of ERβ, as well as a robust QSAR workflow to analyze 37 ligands. Four sets of QSAR models were obtained, among which approximately 30 models afforded high (>0.60) training-r(2) and test set-R(2) statistics.
Conclusion:
We have obtained an ensemble of predictive models of ERβ ligands that will be useful in the future discovery of novel ERβ-selective molecules.
More Related Videos
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
09:07Detecting the Ligand-binding Domain Dimerization Activity of Estrogen Receptor Alpha Using the Mammalian Two-Hybrid Assay
Published on: December 19, 2018
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Adrenergic Agonists: Chemistry and Structure-Activity Relationship
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of the aromatic...
The Two-State Receptor Model
The binding affinity of a drug determines its interaction with one...
Quantitative Aspects of Drug-Receptor Interaction
G Protein-coupled Receptors
GPCRs are also called heptahelical, 7TM, or serpentine receptors, and consist of seven (H1-H7) transmembrane alpha-helices that span the bilayer to form a cylindrical core. The transmembrane helices are connected by three extracellular loops and three...
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...