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Weak Affinity Chromatography for Evaluation of Stereoisomers in Early Drug Discovery

M. D. Duong-Thi ; M. Bergstrom ; T. Fex ; Susanne Svensson (Institutionen för kemi- och bioteknik, Skogsindustriell kemiteknik) ; S. Ohlson ; R. Isaksson
Journal of Biomolecular Screening (1087-0571). Vol. 18 (2013), 6, p. 748-755.
[Artikel, refereegranskad vetenskaplig]

In early drug discovery (e.g., in fragment screening), recognition of stereoisomeric structures is valuable and guides medicinal chemists to focus only on useful configurations. In this work, we concurrently screened mixtures of stereoisomers and estimated their affinities to a protein target (thrombin) using weak affinity chromatography-mass spectrometry (WAC-MS). Affinity determinations by WAC showed that minor changes in stereoisomeric configuration could have a major impact on affinity. The ability of WAC-MS to provide instant information about stereoselectivity and binding affinities directly from analyte mixtures is a great advantage in fragment library screening and drug lead development.

Nyckelord: fragment-based drug discovery; mixture screening; stereoisomers; thrombin; weak affinity chromatography

Denna post skapades 2013-07-29. Senast ändrad 2014-09-02.
CPL Pubid: 180330


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Skogsindustriell kemiteknik (2005-2014)



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