Developing In-silico Fragment Screening and Optimisation Methodologies

  • Peter Ezzat Girgis Fahmy Ibrahim

Student thesis: Doctoral Thesis › Doctor of Philosophy

Date of Award2025
Original languageEnglish
SupervisorIan Gilbert (Supervisor), Mike Bodkin (Supervisor) & Ulrich Zachariae (Supervisor)

Keywords

  • Fragment-based drug discovery
  • P-score
  • FP-score
  • FMOPhore
  • RVGrow
  • FrAncestor
  • FraGrow
  • Artificial intellegance
  • machine learning
  • Structure-based drug design
  • Ligand-based drug design
  • Fragment Molecular Orbitals
  • Supervised molecular dynamics
  • Reaction vectors
  • Growth vectors
  • hotspots
  • Molecular Genealogy Tree

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