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

In Vitro Drug Dissolution: Compendial Testing Models I01:13

In Vitro Drug Dissolution: Compendial Testing Models I

406
Compendial dissolution methods are standardized procedures defined by pharmacopeias to evaluate the rate at which a drug dissolves in a specific medium. These methods ensure batch-to-batch consistency, enable quality control, and support the prediction of drug bioavailability. They are critical for both immediate and modified-release drug products.The apparatuses used for dissolution testing differ in their design and mechanical function, but all aim to simulate the physiological environment of...
406
In Vitro Drug Dissolution: Compendial Testing Models II01:09

In Vitro Drug Dissolution: Compendial Testing Models II

437
Various dissolution methods are utilized to assess a drug’s dissolution rate, including the flow-through cell, paddle-over-disk, cylinder, and reciprocating disk methods.The flow-through cell apparatus (USP (United States Pharmacopeia) method 4) comprises a reservoir for the dissolution medium and a pump that propels the medium through the cell containing the test sample. This method is crucial for assessing modified-release dosage forms with minimally soluble active ingredients,...
437
Molecular Models02:00

Molecular Models

44.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
44.7K
Protein-Protein Interfaces02:04

Protein-Protein Interfaces

4.6K
4.6K
Protein-protein Interfaces02:04

Protein-protein Interfaces

14.9K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
14.9K
Induced-fit Model01:13

Induced-fit Model

91.0K
Most chemical reactions in cells require enzymes—biological catalysts that speed up the reaction without being consumed or permanently changed. They reduce the activation energy needed to convert the reactants into products. Enzymes are proteins, that usually work by binding to a substrate—a reactant molecule that they act upon.
Enzymes exhibit substrate specificity, meaning that they can only bind to certain substrates. This is mainly determined by the shape and chemical...
91.0K

You might also read

Related Articles

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

Sort by
Same author

The Ferroxidase-Permease System for Transport of Iron Across Membranes: From Yeast to Humans.

International journal of molecular sciences·2025
Same author

Functional Roles of the Charged Residues of the C- and M-Gates in the Yeast Mitochondrial NAD<sup>+</sup> Transporter Ndt1p.

International journal of molecular sciences·2025
Same author

Redesign of the Chlamydomonas reinhardtii Q<sub>B</sub> binding niche reveals photosynthesis works in the absence of a driving force for Q<sub>A</sub>-Q<sub>B</sub> electron transfer.

Physiologia plantarum·2024
Same author

A Solanum lycopersicum polyamine oxidase contributes to the control of plant growth, xylem differentiation, and drought stress tolerance.

The Plant journal : for cell and molecular biology·2024
Same author

Correction to "Targeting the Spike: Repurposing Mithramycin and Dihydroergotamine to Block SARS-CoV-2 Infection".

ACS omega·2024
Same author

Targeting the Spike: Repurposing Mithramycin and Dihydroergotamine to Block SARS-CoV-2 Infection.

ACS omega·2023

Related Experiment Video

Updated: Mar 9, 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

1.4K

DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina.

Elena Di Muzio1, Daniele Toti1, Fabio Polticelli2

  • 1Department of Sciences, Roma Tre University, Rome, Italy.

Journal of Computer-Aided Molecular Design
|January 8, 2017
PubMed
Summary
This summary is machine-generated.

DockingApp is a user-friendly tool for molecular docking and virtual screening. It simplifies complex simulations, aiding drug discovery, especially for neglected diseases, by enabling non-experts to analyze compound interactions.

Keywords:
AutoDock VinaDrug repurposingGraphic interfaceMolecular dockingVirtual screeningWrapper

More Related Videos

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

1.2K
Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms
03:29

Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms

Published on: May 31, 2024

1.0K

Related Experiment Videos

Last Updated: Mar 9, 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

1.4K
Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

1.2K
Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms
03:29

Author Spotlight: Advancing Therapeutics to Treat Vibriosis in Humans and Aquatic Organisms

Published on: May 31, 2024

1.0K

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Molecular docking is crucial for understanding molecular interactions and accelerating drug development.
  • Existing tools often require specialized expertise, limiting accessibility for non-expert users.
  • There is a need for user-friendly platforms to promote community-driven drug discovery, particularly for neglected diseases.

Purpose of the Study:

  • To implement DockingApp, a free, platform-independent application for molecular docking and virtual screening.
  • To provide an intuitive graphical user interface for simplified input and results analysis.
  • To facilitate drug repurposing and virtual screening initiatives by including ready-to-dock drug databases.

Main Methods:

  • Development of DockingApp with a user-friendly graphical interface.
  • Integration of AutoDock Vina for docking simulations and virtual screening.
  • Inclusion of the DrugBank database (over 1400 FDA-approved drugs) and support for other databases like ZINC.
  • Utilization of JMol applet for graphical visualization of results.

Main Results:

  • DockingApp offers an intuitive interface for performing docking simulations and virtual screening.
  • The application simplifies input preparation and results analysis, making molecular docking accessible to non-experts.
  • Pre-loaded DrugBank and support for ZINC facilitate rapid virtual screening and drug repurposing.

Conclusions:

  • DockingApp enhances accessibility to molecular docking techniques for a broader user base.
  • The tool supports community-driven drug development efforts, particularly for neglected diseases.
  • DockingApp streamlines virtual screening and drug repurposing, accelerating the drug discovery pipeline.