Protein-ligand binding affinity prediction using multi-instance learning with docking structures

Protein-ligand binding affinity prediction using multi-instance learning with docking structures

IntroductionRecent advances in 3D structure-based deep learning approaches demonstrate improved accuracy in predicting protein-ligand binding affinity in drug discovery. These methods complement physics-based computational modeling such as molecular docking for virtual high-throughput screening. Des...

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Bibliographic Details
Main Authors: Hyojin Kim, Heesung Shim, Aditya Ranganath, Stewart He, Garrett Stevenson, Jonathan E. Allen
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-01-01
Series:Frontiers in Pharmacology
Subjects:
AI-driven drug development
virtual high-throughput screening
protein-ligand interaction
molecular docking
3D atomic graph representation
structure-based machine learning
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2024.1518875/full
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https://www.frontiersin.org/articles/10.3389/fphar.2024.1518875/full

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