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...

Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

You might also read

Related Articles

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

Sort by

Same author

Unifying p<i>K</i><sub>a</sub> and Protonation Prediction with Sequence-Based Deep Learning.

Journal of chemical information and modeling·2026

Same author

A mechanobiological hypothesis on bone cement-induced progression of bone metastases.

Frontiers in bioengineering and biotechnology·2026

Same author

End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers.

Chemical science·2026

Same author

Early CD201-high cancer-associated fibroblasts shape immunosuppression and suggest a therapeutic opportunity in triple-negative breast cancer.

International immunopharmacology·2026

Same author

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026

Same author

Safety of Early Diet After Endoscopic Full-Thickness Resection of Gastric Tumor: A Propensity Match Analysis.

Digestive diseases and sciences·2026

Search research articles

Related Experiment Video

Updated: Nov 27, 2025

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

FragRep: A Web Server for Structure-Based Drug Design by Fragment Replacement.

Jinwen Shan^1,2, Xiaolin Pan^1,2, Xingyu Wang²

¹Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062 China.

Journal of Chemical Information and Modeling

|December 4, 2020

Summary

FragRep is a new web server for structure-based ligand design. It aids drug discovery by suggesting fragment replacements to optimize ligand binding to proteins.

More Related Videos

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Related Experiment Videos

Last Updated: Nov 27, 2025

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Area of Science:

Computational chemistry
Drug discovery
Structural biology

Background:

Efficient computational tools are crucial for structure-guided ligand design in drug discovery.
Fragment replacement is a key strategy for optimizing ligand properties.

Purpose of the Study:

To present FragRep, a novel web server for structure-based ligand design using fragment replacement.
To provide researchers with a tool for rapid generation of ligand design ideas.

Main Methods:

FragRep accepts protein and ligand structures (from PDB or docking).
Users select substructures for modification.
The server identifies suitable fragments based on geometric and protein environment fit.

Main Results:

FragRep facilitates the rapid generation of novel ligand design concepts.
The tool supports scaffold hopping and bioisosteric replacement strategies.
It ensures fragments meet geometric and local protein environment requirements.

Conclusions:

FragRep is a powerful and freely accessible web server for computational drug design.
It enhances the efficiency of structure-guided ligand optimization.
The server aids researchers in exploring diverse ligand modifications.