2. Academic Validation
  3. Concepts and Core Principles of Fragment-Based Drug Design

Concepts and Core Principles of Fragment-Based Drug Design

  • Molecules. 2019 Nov 26;24(23):4309. doi: 10.3390/molecules24234309.
Philine Kirsch 1 2 3,  Alwin M Hartman 1 2 4,  Anna K H Hirsch 1 2 4,  Martin Empting 1 2 3
Affiliations

Affiliations

  • 1 Helmholtz-Institute for Pharmaceutical Research Saarland (HIPS)-Helmholtz Centre for Infection Research (HZI), Department of Drug Design and Optimization (DDOP), Campus E8.1, 66123 Saarbrücken, Germany.
  • 2 Department of Pharmacy, Saarland University, Campus E8.1, 66123 Saarbrücken, Germany.
  • 3 German Centre for Infection Research (DZIF), Partner Site Hannover-Braunschweig, 66123 Saarbrücken, Germany.
  • 4 Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands.
PMID: 31779114 DOI: 10.3390/molecules24234309
Abstract

In this review, a general introduction to fragment-based drug design and the underlying concepts is given. General considerations and methodologies ranging from library selection/construction over biophysical screening and evaluation methods to in-depth hit qualification and subsequent optimization strategies are discussed. These principles can be generally applied to most classes of drug targets. The examples given for fragment growing, merging, and linking strategies at the end of the review are set in the fields of enzyme-inhibitor design and macromolecule-macromolecule interaction inhibition. Building upon the foundation of fragment-based drug discovery (FBDD) and its methodologies, we also highlight a few new trends in FBDD.

Keywords

biophysical screening; fragment optimization; fragment-based drug design; ligand efficiency; rule-of-three.

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