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Localized Heuristic Inverse Quantitative Structure Activity Relationship with Bulk Descriptors Using Numerical Gradients.

Jonna C. StålringPedro AlmeidaLars CarlssonErnst Ahlberg HelgeeCatrin Hasselgren ArnbyScott Boyer
Published in: J. Chem. Inf. Model. (2013)
Keyphrases
  • quantitative structure activity
  • drug design
  • drug discovery
  • dynamic programming
  • protein structure prediction
  • machine learning
  • social network analysis
  • early stage