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AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA).

Abir GangulyHsu-Chun TsaiMario Fernández-PendásTai-Sung LeeTimothy J. GieseDarrin M. York
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • free energy
  • drug discovery
  • statistical analysis
  • lower bound
  • data sets
  • neural network
  • decision trees