Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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...

Ligand Binding Sites

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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...

Quantitative Aspects of Drug-Receptor Interaction

Quantitative Aspects of Drug-Receptor Interaction

The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower Kd...

The Small x Assumption

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Using a NanoBRET-Based Ligand-Binding Assay at the β<sub>2</sub>-Adrenoceptor for Undergraduate Pharmacology Education.

Pharmacology research & perspectives·2026

Same author

Evaluating 7‑Aminopyrazolo[4,3‑<i>d</i>]pyrimidines as Human A<sub>1</sub> and A<sub>3</sub> Adenosine Receptor Antagonists.

ACS omega·2026

Same author

Evolutionary remodeling of ubiquinone biosynthesis in Toxoplasma gondii reveals an essential bi-functional monooxygenase.

Nature communications·2026

Same author

Molecular Insights into the Conformational Dynamics of the Novel Dispersion Sensor Histidine Kinase DspS.

Journal of chemical information and modeling·2026

Same author

Enhancement of a nuclear factor of activated T cells (NFAT) reporter for the study of G protein-coupled receptors.

Communications biology·2026

Same author

Evolutionary Remodeling of Ubiquinone Biosynthesis in <i>Toxoplasma gondii</i> Reveals an Essential Bi-functional Monooxygenase.

bioRxiv : the preprint server for biology·2026

Search research articles

Related Experiment Video

Updated: Jul 4, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

QSAR in the Browser: An Interactive Cheminformatics Web Application.

Syed Zayyan Masud¹, Theo Redfern-Nichols¹, Taufiq Rahman¹

¹Department of Pharmacology, University of Cambridge, Tennis Court Road, Cambridge CB2 1PD, U.K.

Journal of Chemical Information and Modeling

|July 3, 2026

Summary

This summary is machine-generated.

A new web app, Quantitative Structure-Activity Relationship In The Browser (QITB), makes cheminformatics accessible without programming skills. This tool empowers researchers by performing analyses directly on their device, enhancing drug discovery.

More Related Videos

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

Related Experiment Videos

Last Updated: Jul 4, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

Cheminformatics accelerates drug discovery but requires programming expertise, limiting its widespread adoption.
Existing solutions often compromise cross-platform compatibility or data privacy.

Purpose of the Study:

To introduce a static web application, Quantitative Structure-Activity Relationship In The Browser (QITB), for accessible cheminformatic analysis.
To enable cheminformatics tasks on a user's device without external servers, enhancing data privacy and accessibility.

Main Methods:

Developed a static web application, QITB, hosted on GitHub Pages for broad accessibility.
Integrated tools for accessing the ChEMBL database and uploading user data.
Implemented automated data processing, interactive visualization, and machine learning model training/evaluation.

Main Results:

QITB performs diverse cheminformatic analyses locally, requiring no programming skills.
The application supports data access from ChEMBL and user-uploaded datasets.
Interactive tools facilitate data visualization, analysis, and machine learning model development.

Conclusions:

QITB democratizes cheminformatics, making it usable by both experts and non-experts in drug discovery.
The application enhances drug discovery pipelines by providing a user-friendly, privacy-preserving platform.
QITB's static, browser-based nature ensures broad accessibility and ease of use.