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

Patch Clamp01:18

Patch Clamp

5.6K
Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
In this method, a glass micropipette containing electrolyte solution is tightly sealed against a small portion of the cell membrane. As a result, a patch of the cell...
5.6K

You might also read

Related Articles

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

Sort by
Same author

The [3 + 3] Cycloaddition Reaction of Trifluoromethyl Alkenes with <i>N</i>-Substituted Pyrrole-2-Carboxaldehydes: Synthesis of Fluorinated 4<i>H</i>-Pyran Derivatives.

The Journal of organic chemistry·2026
Same author

Efficacy and safety of hepatectomy in hepatitis B-related hepatocellular carcinoma with compensated versus recompensated cirrhosis: A propensity score matching study.

Surgery·2026
Same author

Integrated single-cell and bulk transcriptomic analyses reveal a stem-like epithelial subpopulation in adenocarcinoma of the esophagogastric junction and identify VASN as a novel regulator of tumor stemness.

Frontiers in immunology·2026
Same author

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-3.

Journal of chemical information and modeling·2026
Same author

Terminal-Flip Monte Carlo: Accelerating the Convergence of Molecular Dynamics and Alchemical Free Energy Calculations.

Journal of chemical theory and computation·2026
Same author

Steady-state quantum coherence in driven open quantum system: An optimal transformation analysis.

The Journal of chemical physics·2026

Related Experiment Video

Updated: Jul 31, 2025

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

417

Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening.

Yuejiang Yu1,2, Chun Cai1, Jiayue Wang1

  • 1Beijing DP Technology Co., Ltd., Beijing 100080, China.

Journal of Chemical Theory and Computation
|May 1, 2023
PubMed
Summary
This summary is machine-generated.

Uni-Dock is a novel GPU-accelerated molecular docking program that significantly speeds up virtual screening of large compound libraries. It achieves over 1000x speedup with high accuracy, making it the fastest program for screening billions of molecules.

More Related Videos

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K
Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
10:25

Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

Published on: November 22, 2024

350

Related Experiment Videos

Last Updated: Jul 31, 2025

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

417
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K
Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
10:25

Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

Published on: November 22, 2024

350

Area of Science:

  • Computational Chemistry
  • Drug Discovery
  • Bioinformatics

Background:

  • Molecular docking is crucial for identifying bioactive molecules from vast databases.
  • Current docking programs struggle with the speed required for ultralarge compound libraries (millions to billions of molecules).

Purpose of the Study:

  • To develop Uni-Dock, a GPU-accelerated molecular docking program.
  • To significantly enhance the speed and efficiency of virtual screening for ultralarge molecular libraries.

Main Methods:

  • Uni-Dock utilizes GPU acceleration to dock molecules in batches concurrently.
  • Optimized data flow between GPU and CPU maximizes GPU utility and minimizes CPU bottlenecks.
  • Supports multiple scoring functions (vina, vinardo, ad4) and hydrogen bond biased docking.

Main Results:

  • Achieved over 1000-fold speedup compared to AutoDock Vina on a single CPU core.
  • Outperformed existing GPU-accelerated docking programs (AutoDock-GPU, Vina-GPU) in head-to-head comparisons.
  • Successfully screened 38.2 million molecules against KRAS G12D in 12 hours using 100 NVIDIA V100 GPUs.

Conclusions:

  • Uni-Dock represents a substantial advancement in computational drug discovery, offering unprecedented speed for virtual screening.
  • The program's efficiency and scalability make it ideal for screening ultralarge molecular libraries.
  • Uni-Dock is currently the fastest known GPU-accelerated molecular docking program.