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Elucidation of conformational diversity of druggable enzymes and classification of chemical modulators based on inhibitor-bound structures.

Sravani AkulaVenkata Krishna VanamamalaiVishnu Prasad Nair RuDashavantha Reddy VudemRama Krishna Kancha
Published in: Journal of biomolecular structure & dynamics (2019)
Communicated by Ramaswamy H. Sarma.
Keyphrases
  • small molecule
  • deep learning
  • machine learning
  • molecular dynamics
  • molecular dynamics simulations
  • single molecule
  • high resolution
  • mass spectrometry