Design and Evaluation of the Performance of an NMR Screening Fragment Library
Bradley C. Doak A , Craig J. Morton B , Jamie S. Simpson A D and Martin J. Scanlon A C D
+ Author Affiliations
- Author Affiliations
A Medicinal Chemistry, Monash University, Parkville, Vic. 3052, Australia.
B Biota Holdings Ltd, Notting Hill, Vic. 3168, Australia.
C ARC Centre of Excellence for Coherent X-ray Science, Monash University, Parkville, Vic. 3052, Australia.
D Corresponding authors. Email: Jamie.Simpson@monash.edu; Martin.Scanlon@monash.edu
Australian Journal of Chemistry 66(12) 1465-1472 https://doi.org/10.1071/CH13280
Submitted: 31 May 2013 Accepted: 20 August 2013 Published: 7 October 2013
Abstract
The design of a suitable library is an essential prerequisite to establish a fragment-based screening capability. Several pharmaceutical companies have described their approaches to establishing fragment libraries; however there are few detailed reports of both design and analysis of performance for a fragment library maintained in an academic setting. Here we report our efforts towards the design of a fragment library for nuclear magnetic resonance spectroscopy-based screening, demonstrate the performance of the library through analysis of 14 screens, and present a comparison to previously reported fragment libraries.
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