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Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function.

Prasad ChaskarVincent ZoeteUte F. Röhrig
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • scoring function
  • quantum mechanics
  • scoring functions
  • structure learning
  • data sets
  • virtual screening
  • information retrieval
  • learning algorithm
  • graph cuts