Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

701
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...
701

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

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

Chemical science·2026
Same author

MiR-423-5p Targeting IKBKE Ameliorates LPS/GPS-induced Inflammation and Cross-border Regulation of Exogenous miRNAs in Scutellaria baicalensis.

International immunopharmacology·2026
Same author

In-depth Spatio-temporal analysis of scarlet fever in subtropical China: Aiding targeted control efforts and the healthy China initiative.

Acta tropica·2025
Same author

qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs.

Journal of chemical information and modeling·2025
Same author

SiteMatcher: A Web Server for Structure-Based Drug Design Using Protein-Ligand Interaction Patterns.

Journal of chemical information and modeling·2025

Related Experiment Video

Updated: Jun 26, 2025

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

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

Published on: March 3, 2021

5.5K

FragGrow: A Web Server for Structure-Based Drug Design by Fragment Growing within Constraints.

Yueqing Zhang1,2, Zhihan Zhang1,2, Dongliang Ke1,2

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

Journal of Chemical Information and Modeling
|May 10, 2024
PubMed
Summary
This summary is machine-generated.

FragGrow is a new web server for structure-based drug discovery using fragment growing. It helps medicinal chemists design novel drug candidates by growing molecules with specific properties.

More Related Videos

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

5.2K
Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
06:26

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

Published on: May 16, 2021

4.8K

Related Experiment Videos

Last Updated: Jun 26, 2025

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

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

Published on: March 3, 2021

5.5K
Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

5.2K
Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
06:26

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

Published on: May 16, 2021

4.8K

Area of Science:

  • Medicinal Chemistry
  • Computational Drug Design
  • Structural Biology

Background:

  • Fragment growing is a key strategy in drug discovery for developing novel ligands.
  • Structure-based drug design requires efficient computational tools to explore chemical space.

Purpose of the Study:

  • To present FragGrow, a novel web server for facilitating drug design through fragment growing.
  • To provide a user-friendly platform for exploring ligand design strategies.

Main Methods:

  • FragGrow utilizes an indexed 3D fragment database to identify suitable fragments.
  • The server supports two modes: direct replacement and virtual synthesis for molecule growth.
  • Users can apply diverse constraints, including protein-site interactions, fragment properties, and chemical features.

Main Results:

  • FragGrow enables the generation of new compounds in 3D space based on user-defined criteria.
  • The tool allows for targeted fragment selection to optimize ligand interactions and properties.
  • The web server provides a flexible approach to structure-based ligand design.

Conclusions:

  • FragGrow offers a valuable computational tool for medicinal chemists in drug discovery.
  • The server enhances the fragment growing strategy by providing customizable search and growth functionalities.
  • FragGrow is freely accessible, promoting its use in academic and industrial research.