Ai-accelerated protein-ligand docking for sars-cov-2 is 100-fold faster with no significant change in detection

HIGHLIGHTS

• who: Austin Clyde from the Argonne National LaboratoryUniversity of, Piscataway, USA have published the article: AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection, in the Journal: Scientific Reports Scientific Reports
• what: The authors propose utilizing surrogate models as a pre-filter before docking. The authors propose utilizing the ML to filter incoming ligands utilizing SPFD. The model is run over the proposed library to screen, and the top 1% of ligands are then docked utilizing the program to have the exact scores and pose . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or Email

  Password

  Remember me

  Lost your password?

  If you don't have an account, you can create one here.