Linking machine learning and biophysical structural features in drug discovery.

Journal: Frontiers in molecular biosciences
Published Date: Jan 23, 2025

Abstract

INTRODUCTION: Machine 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.

Authors

  • Armin Ahmadi
    Department of Biological Sciences, The University of Alabama in Huntsville, Huntsville, AL, United States.
  • Shivangi Gupta
    Department of Computer Science, The University of Alabama in Huntsville, Huntsville, AL, United States.
  • Vineetha Menon
    Department of Computer Science, The University of Alabama in Huntsville, Huntsville, AL, United States.
  • Jerome Baudry
    Department of Biological Sciences, The University of Alabama in Huntsville, Huntsville, AL, United States.

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