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Concepts and Core Principles of Fragment-Based Drug Design

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
Department of Pharmacy, Saarland University, Campus E8.1, 66123 Saarbrücken, Germany
German Centre for Infection Research (DZIF), Partner Site Hannover-Braunschweig, 66123 Saarbrücken, Germany
Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands
Author to whom correspondence should be addressed.
Academic Editor: Brian J. Stockman
Molecules 2019, 24(23), 4309;
Received: 28 October 2019 / Revised: 11 November 2019 / Accepted: 20 November 2019 / Published: 26 November 2019
(This article belongs to the Special Issue Fragment Based Drug Discovery)
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. View Full-Text
Keywords: fragment-based drug design; biophysical screening; rule-of-three; ligand efficiency; fragment optimization fragment-based drug design; biophysical screening; rule-of-three; ligand efficiency; fragment optimization
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MDPI and ACS Style

Kirsch, P.; Hartman, A.M.; Hirsch, A.K.H.; Empting, M. Concepts and Core Principles of Fragment-Based Drug Design. Molecules 2019, 24, 4309.

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