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Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's).

Francesca MoracaAna NegriCesar de OliveiraRobert Abel
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • free energy
  • pairwise
  • high quality
  • bayesian networks
  • information extraction
  • model selection