Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Jun 15, 2026

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

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

Published on: June 20, 2025

A utility script for automating and integrating AutoDock and other associated programs for virtual screening.

Vikas Sharma¹, Kiran Kumar Pattanaik, Venkatesan Jayprakash

¹Department of Computer Science and Engineering, Birla Institute of Technology, Mesra, Ranchi, 835215, India.

|March 4, 2010

Summary

Related Concept Videos

You might also read

Related Articles

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

Sort by

Same author

Advanced glycation end products are biomolecular biomarkers for proliferative diabetic retinopathy.

Indian journal of ophthalmology·2025

Same author

Unravelling advanced glycation end products as emerging therapeutic targets in diabetic retinopathy management.

European journal of ophthalmology·2025

Same author

Renal Cell-Like Adenocarcinoma of Nasal Cavity: A Rare Entity Deserving Elucidation.

Indian journal of otolaryngology and head and neck surgery : official publication of the Association of Otolaryngologists of India·2025

Same author

Central Pathologies Imitating Peripheral Causes of Vertigo.

Indian journal of otolaryngology and head and neck surgery : official publication of the Association of Otolaryngologists of India·2025

Same author

Laryngeal Neuroendocrine Carcinoma.

Indian journal of otolaryngology and head and neck surgery : official publication of the Association of Otolaryngologists of India·2025

Same author

Phytochemical baicalin potentially inhibits Bcl-2 and VEGF: an <i>in silico</i> approach.

Frontiers in bioinformatics·2025

This study automates the AutoDock (AD) docking process for virtual screening, integrating multiple software tools. The automated platform reduces user intervention, enhancing computational efficiency for drug discovery.

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

AutoDock (AD) is a widely used molecular docking program.
Its utilization for virtual screening (VS) is suboptimal due to complexities, especially for GUI users.

Purpose of the Study:

To automate the entire AutoDock (AD) molecular docking process for enhanced virtual screening (VS).
To create a comprehensive VS platform by integrating additional cheminformatics tools.

Main Methods:

Developed a script to automate grid map generation, ligand preparation, and docking with AutoDock (AD).
Integrated external software including FILTER, OMEGA, ROCS, and EON into the automated workflow.
Designed the system to minimize user intervention, allowing for unattended execution.

Keywords:

AutoDock EON FILTER Mycobacterium tuberculosis thymidylate kinase OMEGA ROCS virtual screening

More Related Videos

New Features in Visual Dynamics 3.0

New Features in Visual Dynamics 3.0

Published on: August 9, 2024

Related Experiment Videos

Last Updated: Jun 15, 2026

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

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

Published on: June 20, 2025

New Features in Visual Dynamics 3.0

New Features in Visual Dynamics 3.0

Published on: August 9, 2024

Main Results:

Successfully automated the complete AutoDock (AD) docking workflow.
The integrated platform streamlines virtual screening (VS) processes.
Significantly reduced the need for user interaction, improving computational efficacy.

Conclusions:

The automated platform enhances the utility of AutoDock (AD) for virtual screening (VS).
This approach improves computational efficiency and accessibility for researchers.
Facilitates large-scale drug discovery efforts through streamlined molecular docking.