Design of a Fragment-Screening Library

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Abstract

Herein we describe a method for the design, purchase, and assembly of a fragment-screening library from a list of commercially available compounds. The computational tools used in assessment of compound properties as well as the workflow for compound selection are provided for reference as implemented in commercially available software that is free and accessible to most academic users. The workflow can be modified as necessary to generate a fit-for-purpose fragment library with the desired compound property profiles. An analytical process for assessing the quality, identity, and suitability of a purchased fragment for inclusion in a screening collection is described. Results from our in-house library are presented as an example of compound progression through this quality control process.

Original languageEnglish
Title of host publicationMethods in Enzymology
EditorsAnna Marie Pyle, David W Christianson
Place of PublicationCambridge MA USA
PublisherElsevier
Chapter5
Pages97-115
Number of pages19
Volume610
ISBN (Print)9780128153833
DOIs
Publication statusPublished - 1 Jan 2018

Publication series

NameMethods in Enzymology
PublisherElsevier
ISSN (Print)0076-6879

Keywords

  • Chemoinformatics
  • Fragment library design
  • qNMR
  • Quality control

Cite this

Taylor, A., Doak, B. C., & Scanlon, M. J. (2018). Design of a Fragment-Screening Library. In A. M. Pyle, & D. W. Christianson (Eds.), Methods in Enzymology (Vol. 610, pp. 97-115). (Methods in Enzymology). Cambridge MA USA: Elsevier. https://doi.org/10.1016/bs.mie.2018.09.018