Combination of ligand and structure based virtual screening approaches for the discovery of potential parp1 inhibitors

HIGHLIGHTS

• who: Mohammad M. Al-Sanea and collaborators from the Department of Pharmaceutical Chemistry, College of Pharmacy, Jouf, Sakaka, Saudi Arabia have published the research work: Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors, in the Journal: PLOS ONE of 25/08/2021
• what: As the result of molecular docking and MMGBSA re-scoring experiments several chemical compounds with close or higher binding energies to the PARPi active_site have been identified.
• how: The authors applied a combination of ligandand structure-based virtual screening approaches with the . . .
  

   

  

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