Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

HIGHLIGHTS

• who: Mudong Feng from the DepartmentUniversidade have published the research work: Absolute binding free energy calculations improve enrichment of actives in virtual compound screening, in the Journal: Scientific Reports Scientific Reports
• what: The authors report metrics of performance (e_g area under the receiver operating characteristic curve) based on the more favorable overall binding free_energy from the two independent runs for each ligand.
• how: These ABFE results are compared with corresponding docking results in terms of how well active compounds are enriched and differentiated from decoys.
• future: This section presents these ABFE . . .
  

   

  

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