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

697
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...
697
Drug Discovery: Overview01:26

Drug Discovery: Overview

7.7K
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...
7.7K
Targets for Drug Action: Overview01:26

Targets for Drug Action: Overview

6.1K
Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
6.1K
Drug-Receptor Bonds01:25

Drug-Receptor Bonds

2.8K
Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
In...
2.8K
Ligand Binding Sites02:40

Ligand Binding Sites

12.8K
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...
12.8K
Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry01:20

Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry

192
Orally administered drugs primarily enter the systemic circulation via passive diffusion through the intestinal membranes. The drug's absorption is influenced by drug stability in the gastrointestinal GI tract, membrane permeability, the surface area available for absorption, luminal drug concentration, and residence time in the lumen. Drug permeability can be enhanced by adjusting the lipophilicity, polarity, or molecular size of the drug, promoting its passive transport across intestinal...
192

You might also read

Related Articles

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

Sort by
Same author

A multimodal EHR-based phenotyping framework integrating consensus clustering and transformer-based clinical NLP: application to autoimmune gastritis.

International journal of medical informatics·2026
Same author

Sub-Phenotyping of Pediatric Celiac Disease with Topological Data Analysis.

Studies in health technology and informatics·2026
Same author

Extraction of Endoscopic Markers from Clinical Notes in Italian Patients with Autoimmune Atrophic Gastritis Using Small Language Models.

Studies in health technology and informatics·2026
Same author

Discovery of a Novel Lung-Restricted ALK5 Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis.

Journal of medicinal chemistry·2026
Same author

Pharmacological inhibition of PMS2 induces MMR deficiency and response to immune checkpoint blockade.

Cancer discovery·2026
Same author

Accurate Prediction of Core-Hopping Transformations Using Molecular Dynamics-Derived Conformational Ensembles: Application to the Discovery of Novel P2X3 Antagonists.

Journal of medicinal chemistry·2026
Same journal

From biologics to small-molecule modulators: The evolving landscape of interleukin-targeted therapeutics.

Drug discovery today·2026
Same journal

Targeting the GLP-1 receptor pathways for dual management of obesity and depression.

Drug discovery today·2026
Same journal

Chemical intervention strategies targeting MYC for cancer therapy.

Drug discovery today·2026
Same journal

How many protein pairs can we chemically target?

Drug discovery today·2026
Same journal

From trial-and-error to inverse design: how AI is redefining drug delivery systems.

Drug discovery today·2026
Same journal

Critical evaluation of the key mediators causing life-threatening symptoms during human anaphylaxis.

Drug discovery today·2026
See all related articles

Related Experiment Video

Updated: Jun 20, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.8K

Caught between a ROCK and a hard place: current challenges in structure-based drug design.

Daniele Pala1, David E Clark2

  • 1Medicinal Chemistry and Drug Design Technologies Department, Chiesi Farmaceutici S.p.A, Research Center, Largo Belloli 11/a, 43122 Parma, Italy.

Drug Discovery Today
|July 19, 2024
PubMed
Summary
This summary is machine-generated.

Structure-based drug design (SBDD) faces ongoing challenges despite numerous experimental structures. This review highlights common hurdles in computer-aided drug design (CADD) using Rho-associated protein kinase (ROCK) as a case study.

Keywords:
ROCKdockingfree energy perturbationprotein kinasestructure-based drug design

More Related Videos

Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit
22:10

Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit

Published on: June 28, 2013

13.3K
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 20, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.8K
Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit
22:10

Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit

Published on: June 28, 2013

13.3K
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 Biology
  • Drug Discovery

Background:

  • Structure-based drug design (SBDD) has advanced significantly with increased availability of experimental target structures.
  • Despite progress, computer-aided drug design (CADD) implementation remains complex and faces persistent challenges.

Purpose of the Study:

  • To illustrate the practical challenges encountered in daily CADD workflows.
  • To manage expectations regarding CADD capabilities and inform non-CADD scientists about existing difficulties.

Main Methods:

  • Utilized public domain structures and data for Rho-associated protein kinase (ROCK).
  • Employed a case study approach focusing on a specific drug target (ROCK) to demonstrate CADD complexities.

Main Results:

  • Identified and detailed several common challenges faced by CADD scientists.
  • The ROCK case study exemplifies the practical difficulties in applying CADD techniques.

Conclusions:

  • CADD is not a straightforward process, even with abundant structural data.
  • Understanding these challenges is crucial for realistic project planning and interdisciplinary collaboration in drug discovery.