Pathfinder-driven chemical space exploration and multiparameter optimization in tandem with glide/ifd and qsar-based active learning approach to prioritize design ideas for fep+ calculations of sars-cov-2 plpro inhibitors

HIGHLIGHTS

• who: Njabulo Joyfull Gumede from the Department of Chemistry, Mangosuthu University of Technology, POBox, Jacobs, South Africa have published the article: Pathfinder-Driven Chemical Space Exploration and Multiparameter Optimization in Tandem with Glide/IFD and QSAR-Based Active Learning Approach to Prioritize Design Ideas for FEP+ Calculations of SARS-CoV-2 PLpro Inhibitors, in the Journal: Molecules 2022, 8569 of /2022/
• what: With this in mind, the main aim of this study is to demonstrate the synergy between CoV-2 Mpro. This is expected, as the model in thewas least active design was used to . . .
  

   

  

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