Assembly of Fragment Screening Libraries: Property and Diversity Analysis

Bradley C. Doak; Craig J. Morton; Jamie S. Simpson; Martin J. Scanlon

doi:10.1002/9781119099512.ch14

Assembly of Fragment Screening Libraries: Property and Diversity Analysis

Bradley C. Doak
, Craig J. Morton
, Jamie S. Simpson
, Martin J. Scanlon

Research output: Chapter in Book/Report/Conference proceeding › Chapter (Book) › Other › peer-review

2 Citations (Scopus)

Abstract

A high quality library of fragments for screening is an essential prerequisite in any campaign of fragment-based drug design. The “rule of 3” provided some of the first guidelines for assembly of fragment screening libraries. Here we review approaches to the assessment of chemical diversity, physicochemical, and structural properties of compounds and highlight some of these in the context of the design and analysis of our own fragment screening libraries.

Original language	English
Title of host publication	Applied Biophysics for Drug Discovery
Editors	Donald Huddler, Edward R Zartler
Place of Publication	Hoboken, New Jersey, USA
Publisher	John Wiley & Sons
Chapter	14
Pages	263-283
Number of pages	21
ISBN (Electronic)	9781119099512
ISBN (Print)	9781119099482
DOIs	https://doi.org/10.1002/9781119099512.ch14
Publication status	Published - 2017

Keywords

Diversity
Library design
Physicochemical properties
Purity
Quality control
Rule of 3
Similiarity
Solubility
Stability
Tanimoto

Access to Document

10.1002/9781119099512.ch14

Cite this

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abstract = "A high quality library of fragments for screening is an essential prerequisite in any campaign of fragment-based drug design. The “rule of 3” provided some of the first guidelines for assembly of fragment screening libraries. Here we review approaches to the assessment of chemical diversity, physicochemical, and structural properties of compounds and highlight some of these in the context of the design and analysis of our own fragment screening libraries.",

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Assembly of Fragment Screening Libraries: Property and Diversity Analysis. / Doak, Bradley C.; Morton, Craig J.; Simpson, Jamie S. et al.
Applied Biophysics for Drug Discovery. ed. / Donald Huddler; Edward R Zartler. Hoboken, New Jersey, USA: John Wiley & Sons, 2017. p. 263-283.

Research output: Chapter in Book/Report/Conference proceeding › Chapter (Book) › Other › peer-review

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AU - Morton, Craig J.

AU - Simpson, Jamie S.

AU - Scanlon, Martin J.

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AB - A high quality library of fragments for screening is an essential prerequisite in any campaign of fragment-based drug design. The “rule of 3” provided some of the first guidelines for assembly of fragment screening libraries. Here we review approaches to the assessment of chemical diversity, physicochemical, and structural properties of compounds and highlight some of these in the context of the design and analysis of our own fragment screening libraries.

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KW - Library design

KW - Physicochemical properties

KW - Purity

KW - Quality control

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KW - Similiarity

KW - Solubility

KW - Stability

KW - Tanimoto

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PB - John Wiley & Sons

CY - Hoboken, New Jersey, USA

ER -

Assembly of Fragment Screening Libraries: Property and Diversity Analysis

Abstract

Keywords

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