ArticleParallel computing2022
Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular Docking.
Article in Parallel computing, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed.
- Full-Body AI Agent: A Perspective on Multi-Scale Collaborative AI for Systemic Biology and Precision Medicine.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- Artificial intelligence revolutionizing CNS drug discovery and development.Drug discovery today · 2026Review
- Article
- A Multi-Layered Framework for Modeling Human Biology: From Basic AI Agents to a Full-Body AI Agent.ArXiv · 2025Article
- A Hybrid Energy-Based and AI-Based Screening Approach for the Discovery of Novel Inhibitors of AXL.ACS medicinal chemistry letters · 2025Article
- Quality over quantity: how to get the best results when using docking for repurposing.Frontiers in bioinformatics · 2025Article
- Integrating natural product research laboratory with artificial intelligence: Advancements and breakthroughs in traditional medicine.BioMedicine · 2024Review
- Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243.Journal of chemical information and modeling · 2023Article
- Anti-Inflammatory Effect of Izalpinin Derived fromMolecules (Basel, Switzerland) · 2023Article
- Evaluation of AlphaFold2 structures as docking targets.Protein science : a publication of the Protein Society · 2023Article
- Multitargeted Molecular Docking and Dynamic Simulation Studies of Bioactive Compounds fromMolecules (Basel, Switzerland) · 2022Article
- Performance evaluation of flexible macrocycle docking in AutoDock.QRB discovery · 2022Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Irregular applications can be found in different scientific fields. In computer-aided drug design, molecular docking simulations play an important role in finding promising drug candidates. AutoDock is a software application widely used for predicting molecular interactions at close distances. It is characterized by irregular computations and long execution runtimes. In recent years, a hardware-accelerated version of AutoDock, called AutoDock-GPU, has been under active development. This work benchmarks the recent code and algorithmic enhancements incorporated into AutoDock-GPU. Particularly, we analyze the impact on execution runtime of techniques based on early termination. These enable AutoDock-GPU to explore the molecular space as necessary, while safely avoiding redundant computations. Our results indicate that it is possible to achieve average runtime reductions of 50% by using these techniques. Furthermore, a comprehensive literature review is also provided, where our work is compared to relevant approaches leveraging hardware acceleration for molecular docking.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.