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

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

Interacting Species Database (ISDB): Comprehensive Resource for Interspecies Interactions at the Molecular Level.

Bioinformatics (Oxford, England)·2026

Same author

Meet NUM-ENRICH: A Collaborative National Effort to Extend and Harmonize Research Infrastructures Within the German Network University Medicine.

Studies in health technology and informatics·2026

Same author

Enabling Privacy-Preserving Federated Learning in Healthcare: The FLAME Architecture and Policy Framework.

Studies in health technology and informatics·2026

Same author

A Maturity Model for the Enforcement of PETs in Federated Settings.

Studies in health technology and informatics·2026

Same author

Lamellar Normative Modelling of the Hippocampus Across the Human Lifespan.

bioRxiv : the preprint server for biology·2026

Same author

Genome-wide association study of copy number variations in Parkinson's disease.

NPJ Parkinson's disease·2026

Same journal

Resveratrol Mitigates Noise-Induced Cochlear Damage and Delays Hearing Loss in Wistar Rats.

BioMed research international·2026

Same journal

RETRACTION: Green Fabrication of Silver Nanoparticles Using Euphorbia Serpens Kunth Aqueous Extract, their Characterization, and Investigation of its in Vitro Antioxidative, Antimicrobial, Insecticidal, and Cytotoxic Activities.

BioMed research international·2026

Same journal

Predictors of Prolonged Hospital Length of Stay in Patients With Odontogenic Infections in Ghana.

BioMed research international·2026

Same journal

Traditional Chinese Medicine Bone-Setting Techniques Research Progress for the Treatment of Knee Osteoarthritis.

BioMed research international·2026

Same journal

RETRACTION: miR-375 Inhibits the Proliferation and Invasion of Nasopharyngeal Carcinoma Cells by Suppressing PDK1.

BioMed research international·2026

Same journal

Exploring the Therapeutic Potential of Nobiletin in Nonsmall Cell Lung Cancer.

BioMed research international·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Apr 26, 2026

A Networked Desktop Virtual Reality Setup for Decision Science and Navigation Experiments with Multiple Participants

A Networked Desktop Virtual Reality Setup for Decision Science and Navigation Experiments with Multiple Participants

Published on: August 26, 2018

Performance studies on distributed virtual screening.

Jens Krüger¹, Richard Grunzke², Sonja Herres-Pawlis³

¹Center for Bioinformatics, Quantitative Biology Center, and Department of Computer Science, University of Tübingen, Sand 14, 72076 Tübingen, Germany.

Biomed Research International

|July 18, 2014

Summary

This summary is machine-generated.

This study optimizes virtual high-throughput screening (vHTS) by parallelizing docking runs on distributed computing infrastructures. Parallel processing significantly accelerates drug discovery campaigns by enabling near-linear scaling up to 500 concurrent processes.

More Related Videos

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

Published on: November 21, 2019

Virtual Reality Experiments with Physiological Measures

Virtual Reality Experiments with Physiological Measures

Published on: August 29, 2018

Related Experiment Videos

Last Updated: Apr 26, 2026

A Networked Desktop Virtual Reality Setup for Decision Science and Navigation Experiments with Multiple Participants

A Networked Desktop Virtual Reality Setup for Decision Science and Navigation Experiments with Multiple Participants

Published on: August 26, 2018

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

Published on: November 21, 2019

Virtual Reality Experiments with Physiological Measures

Virtual Reality Experiments with Physiological Measures

Published on: August 29, 2018

Area of Science:

Computational chemistry
Drug discovery
Bioinformatics

Background:

Virtual high-throughput screening (vHTS) is crucial for identifying potential drug candidates.
Traditional docking simulations often run sequentially, limiting screening efficiency.
Parallelization strategies are needed to handle large chemical datasets in drug discovery.

Purpose of the Study:

To determine the optimal data splitting strategy for parallelizing vHTS.
To maximize speedup in docking workflows considering computational overhead and available resources.
To enhance the efficiency of drug discovery pipelines using Distributed Computing Infrastructures (DCIs).

Main Methods:

Developed and evaluated parallelized docking workflows.
Utilized the MoSGrid (Molecular Simulation Grid) science gateway for performance studies.
Incorporated structure preparation and docking runtimes into performance analysis.
Tested workflows on benchmark datasets for protein kinases.

Main Results:

Achieved near-linear scaling for docking workflows up to 500 concurrent processes.
Demonstrated effective parallelization across large DCIs.
Significantly accelerated vHTS campaigns through optimized parallel processing.

Conclusions:

Parallelizing vHTS workflows on DCIs offers substantial speedup for drug discovery.
Optimal data chunking and resource allocation are key to efficient vHTS.
This approach significantly enhances the throughput of virtual screening campaigns.