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Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure-Activity Relationship Models?

Robert P. SheridanPrabha KarnachiMatthew TudorYuting XuAndy LiawFalgun ShahAlan C. ChengElizabeth JoshiMeir GlickJuan Alvarez
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • quantitative structure activity
  • real world
  • drug design
  • machine learning
  • statistical models
  • probabilistic model
  • graphical models
  • access control