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Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach.

Chiduru WatanabeHirofumi WatanabeKaori FukuzawaLorien J. ParkerYoshio OkiyamaHitomi YukiShigeyuki YokoyamaHirofumi NakanoShigenori TanakaTeruki Honma
Published in: J. Chem. Inf. Model. (2017)
Keyphrases
  • theoretical analysis
  • preprocessing
  • similarity measure
  • detection method
  • objective function
  • significant improvement
  • cost function
  • high accuracy
  • high precision
  • closed form
  • three dimensional
  • tree structure