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

Drug Discovery: Overview01:26

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...
Structure-Activity Relationships and Drug Design01:28

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...

You might also read

Related Articles

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

Sort by
Same author

Identification of UCB-9721 as a potent inhibitor of MyoA, the essential class XIV myosin motor of apicomplexan parasites.

bioRxiv : the preprint server for biology·2026
Same author

HIV-1 Tat-driven Glutamate Dysregulation: Implications for Cognitive Impairment in HAND.

Current HIV/AIDS reports·2026
Same author

Revisiting 2-Substituted-4(1<i>H</i>)-Quinolones for Targeting the <i>Plasmodium falciparum</i> Cytochrome bc<sub>1</sub> Complex.

Journal of medicinal chemistry·2026
Same author

Efficacy, Structure-Activity Relationship, and Mode of Action Studies of a New Generation of Acridine/Acridone-Based Antimalarials.

ACS infectious diseases·2026
Same author

MegaTrans-machine learning models for drug transporters corresponding to the FDA guidance.

Drug metabolism and disposition: the biological fate of chemicals·2026
Same author

Repurposing Clinical Candidates for Nipah and Hendra Viruses.

ACS infectious diseases·2026
Same journal

Analytical performance of poly(L-cysteine) modified pencil graphite electrode for dapsone detection.

Journal of pharmacological and toxicological methods·2026
Same journal

Corrigendum to "Nonclinical cardiovascular safety assessment of thioridazine: Impact of heart rate, body temperature, and choice of species" [Journal of Pharmacological and Toxicological Methods, Volume 115 (2022), 107167].

Journal of pharmacological and toxicological methods·2026
Same journal

Rapid and sensitive quantification of pemetrexed in human plasma by LC-MS/MS using a stable isotope-Labeled internal standard for therapeutic drug monitoring.

Journal of pharmacological and toxicological methods·2026
Same journal

The INSPIRE doctoral network in safety pharmacology - Looking back and ahead.

Journal of pharmacological and toxicological methods·2026
Same journal

NADES-assisted sustainable extraction of total protein content from Achyranthes bidentata seeds and their biochemical characterization.

Journal of pharmacological and toxicological methods·2026
Same journal

Non-invasive, home cage digital monitoring for improved safety pharmacology assessments in drug development: ICH S7A update considerations.

Journal of pharmacological and toxicological methods·2026
See all related articles

Related Experiment Video

Updated: Jun 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Troubleshooting computational methods in drug discovery.

Sandhya Kortagere1, Sean Ekins

  • 1Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA 19129, USA. sandhya.kortagere@DrexelMed.edu

Journal of Pharmacological and Toxicological Methods
|February 24, 2010
PubMed
Summary
This summary is machine-generated.

Computational drug discovery methods, including Quantitative Structure-Activity Relationship (QSAR) and docking, offer efficient lead discovery. Addressing their limitations is crucial for improving model accuracy and wider adoption by non-experts.

More Related Videos

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
14:34

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

Published on: April 3, 2026

Related Experiment Videos

Last Updated: Jun 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
14:34

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

Published on: April 3, 2026

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Ligand-based and structure-based computational methods are vital for drug discovery and predicting ADME/Tox properties.
  • The limitations of these advanced computational technologies are not widely discussed.

Purpose of the Study:

  • To present a troubleshooting approach for common computational drug discovery methods.
  • To highlight the limitations of Quantitative Structure-Activity Relationship (QSAR), homology modeling, docking, and hybrid methods.
  • To emphasize the importance of addressing these limitations for broader non-expert adoption and improved results.

Main Methods:

  • Troubleshooting analysis of Quantitative Structure-Activity Relationship (QSAR) models.
  • Review of limitations in homology modeling techniques.
  • Examination of challenges in molecular docking simulations.
  • Assessment of hybrid computational approaches.

Main Results:

  • Identified critical limitations in various computational drug discovery technologies.
  • Demonstrated the necessity of understanding and addressing these limitations.
  • Highlighted potential improvements in model quality and results by managing technological constraints.

Conclusions:

  • Addressing the limitations of computational drug discovery tools is essential for their effective use.
  • Making these limitations apparent to users can enhance workflow quality.
  • Improved understanding and management of limitations will foster wider adoption by non-experts in drug discovery.