Optimizing protein-ligand docking through machine learning: algorithm selection with AutoDock Vina

Optimizing protein-ligand docking through machine learning: algorithm selection with AutoDock Vina

Abstract Context Understanding protein-ligand interactions is fundamental to drug design, where optimizing docking parameter selection can potentially enhance computational efficiency and resource allocation in virtual screening. While numerous algorithms exist for protein-ligand docking, achieving...

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Bibliographic Details
Main Author: Ala’ Omar Hasan Zayed
Format: Article
Language:English
Published: Springer 2025-07-01
Series:Discover Chemistry
Subjects:
Protein-ligand interactions
Optimization problem
Algorithm selection
Vina
Machine learning
Online Access:https://doi.org/10.1007/s44371-025-00246-4
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https://doi.org/10.1007/s44371-025-00246-4

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