Publication

Concepts and Core Principles of Fragment-Based Drug Design

Kirsch, P., Hartman, A. M., Hirsch, A. K. H. & Empting, M., Dec-2019, In : Molecules. 24, 23, 22 p., 4309.

Research output: Contribution to journalReview articleAcademicpeer-review

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.

Original languageEnglish
Article number4309
Number of pages22
JournalMolecules
Volume24
Issue number23
Publication statusPublished - Dec-2019

    Keywords

  • fragment-based drug design, biophysical screening, rule-of-three, ligand efficiency, fragment optimization, DIFFERENTIAL SCANNING FLUOROMETRY, DYNAMIC COMBINATORIAL CHEMISTRY, SURFACE-PLASMON RESONANCE, THERMAL SHIFT ASSAYS, MICROSCALE THERMOPHORESIS, HIGH-THROUGHPUT, PSEUDOMONAS-AERUGINOSA, LIGAND INTERACTIONS, HIT IDENTIFICATION, CHEMICAL SPACE

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