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Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching.

Ágnes PeragovicsZoltán SimonIldikó BrandhuberBalázs JelinekPéter HáriCsaba HetényiPál CzoborAndrás Málnási-Csizmadia
Published in: J. Chem. Inf. Model. (2012)
Keyphrases
  • structural features
  • chemical compounds
  • structural information
  • drug discovery
  • pharmaceutical industry
  • ligand docking
  • virtual screening
  • semantic features
  • secondary structure
  • machine learning
  • graph data