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

1.9K
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...
1.9K

You might also read

Related Articles

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

Sort by
Same author

Comparison of Endoscopic Cap External Snare Resection (ECESR) and Endoscopic Muscularis Dissection (EMD) for Small Gastric Submucosal Tumors (≤ 12 mm) Emerging from the Muscularis propria.

Digestive diseases and sciences·2026
Same author

A‑type potassium channels mediate the inhibitory effect of β‑hydroxybutyrate on CA1 pyramidal neurons in an immature mouse model of kainic acid‑induced status epilepticus.

Epilepsy research·2026
Same author

Light quality-regulated anthocyanin biosynthesis in Lilium leichtlinii subsp. maximowiczii bulbs: A multi-omics perspective.

PloS one·2026
Same author

Regional homogeneity and interhemispheric connectivity alterations in major depressive disorder.

Asian journal of psychiatry·2026
Same author

The effects of rTMS over orbitofrontal cortex on cognitive functions in first-episode schizophrenia.

Psychological medicine·2026
Same author

DrugGPS: Attention-guided multimodal fusion for intelligent exploration of drug-target and drug-disease interactions.

British journal of pharmacology·2026
Same journal

Repurposing bleomycin against Acinetobacter baumannii HisG: computational, biophysical, and antibacterial evidence.

Journal of computer-aided molecular design·2026
Same journal

Topological data analysis for antibody-drug conjugate payload discovery: a computational framework for mechanistic classification and target validation.

Journal of computer-aided molecular design·2026
Same journal

Commentary on the fundamentals and development of artificial intelligence models in the life sciences and best research practices.

Journal of computer-aided molecular design·2026
Same journal

RANQSAR: a standalone open-source application for reproducible machine learning-based QSAR analysis.

Journal of computer-aided molecular design·2026
Same journal

Integrating evolutionary and compositional features with ML and DL for robust and interpretable druggable protein prediction.

Journal of computer-aided molecular design·2026
Same journal

QUAD: a composite risk framework integrating uncertainty, applicability domain, and model disagreement for reliable QSAR predictions.

Journal of computer-aided molecular design·2026
See all related articles

Related Experiment Video

Updated: May 6, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

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

Published on: May 9, 2025

2.0K

Fragment-based strategy for structural optimization in combination with 3D-QSAR.

Haoliang Yuan1, Wenting Tai, Shihe Hu

  • 1Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing, 210009, China, 0444909yuan@gmail.com.

Journal of Computer-Aided Molecular Design
|November 2, 2013
PubMed
Summary
This summary is machine-generated.

This study introduces a novel fragment-based drug design strategy combined with 3D-QSAR for optimizing lead compounds. The approach successfully yielded a potent c-Met inhibitor, demonstrating its effectiveness for drug discovery.

More Related Videos

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

15.3K
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

7.5K

Related Experiment Videos

Last Updated: May 6, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

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

Published on: May 9, 2025

2.0K
Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

15.3K
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

7.5K

Area of Science:

  • Medicinal Chemistry
  • Computational Drug Design

Background:

  • Fragment-based drug design (FBDD) is crucial for identifying novel drug leads.
  • Traditional FBDD often focuses on library design and hit identification.
  • Optimization of initial fragment hits into lead compounds requires robust strategies.

Purpose of the Study:

  • To develop and evaluate an integrated fragment-based strategy for lead optimization.
  • To combine FBDD with three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling.
  • To convert validated fragment hits into potent lead compounds.

Main Methods:

  • Utilized 3D-QSAR modeling and active site analysis.
  • Performed fragment-based structural optimization based on validated scaffolds.
  • Synthesized and evaluated novel molecules derived from the optimization process.

Main Results:

  • The integrated strategy successfully identified key structure-activity relationships (SAR) and pharmacophoric features.
  • Applied to a c-Met inhibitor scaffold (5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one), the method yielded a highly active c-Met inhibitor.
  • Demonstrated the druggability of a newly explored active region.

Conclusions:

  • The developed fragment-based strategy is effective for lead optimization.
  • The approach provides reliable information for structural modifications.
  • This methodology can be broadly applied to optimize leads for other therapeutic targets.