Linking machine learning and biophysical structural features in drug discovery

Linking machine learning and biophysical structural features in drug discovery

IntroductionMachine learning methods were applied to analyze pharmacophore features derived from four protein-binding sites, aiming to identify key features associated with ligand-specific protein conformations.MethodsUsing molecular dynamics simulations, we generated an ensemble of protein conforma...

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Bibliographic Details
Main Authors: Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-01-01
Series:Frontiers in Molecular Biosciences
Subjects:
drug discovery
machine learning
pharmacophore
conformational selection
docking
ensemble docking
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2024.1305272/full
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