Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia

György M. Keseru, Daniel A. Erlanson, G. Ferenczy, Michael M. Hann, Christopher W. Murray, Stephen D. Pickett

Research output: Contribution to journalReview article

67 Citations (Scopus)

Abstract

Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function; it can cover broad swaths of chemical space and allows the use of creative chemistry. FBDD is widely implemented for lead discovery in industry but is sometimes used less systematically in academia. Design principles and implementation approaches for fragment libraries are continually evolving, and the lack of up-to-date guidance may prevent more effective application of FBDD in academia. This Perspective explores many of the theoretical, practical, and strategic considerations that occur within FBDD programs, including the optimal size, complexity, physicochemical profile, and shape profile of fragments in FBDD libraries, as well as compound storage, evaluation, and screening technologies. This compilation of industry experience in FBDD will hopefully be useful for those pursuing FBDD in academia.

Original languageEnglish
Pages (from-to)8189-8206
Number of pages18
JournalJournal of Medicinal Chemistry
Volume59
Issue number18
DOIs
Publication statusPublished - Sep 22 2016

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Drug Discovery
Learning
Industry
Libraries
Technology
Pharmaceutical Preparations
Proteins

ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery

Cite this

Design Principles for Fragment Libraries : Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia. / Keseru, György M.; Erlanson, Daniel A.; Ferenczy, G.; Hann, Michael M.; Murray, Christopher W.; Pickett, Stephen D.

In: Journal of Medicinal Chemistry, Vol. 59, No. 18, 22.09.2016, p. 8189-8206.

Research output: Contribution to journalReview article

Keseru, György M. ; Erlanson, Daniel A. ; Ferenczy, G. ; Hann, Michael M. ; Murray, Christopher W. ; Pickett, Stephen D. / Design Principles for Fragment Libraries : Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia. In: Journal of Medicinal Chemistry. 2016 ; Vol. 59, No. 18. pp. 8189-8206.
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