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Molecules 2013, 18(6), 6408-6424; doi:10.3390/molecules18066408
Article

The Mathematics of a Successful Deconvolution: A Quantitative Assessment of Mixture-Based Combinatorial Libraries Screened Against Two Formylpeptide Receptors

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Received: 10 April 2013 / Revised: 20 May 2013 / Accepted: 24 May 2013 / Published: 30 May 2013
(This article belongs to the Special Issue Computational Chemistry)
Download PDF [1810 KB, 18 June 2014; original version 18 June 2014]

Abstract

In the past 20 years, synthetic combinatorial methods have fundamentally advanced the ability to synthesize and screen large numbers of compounds for drug discovery and basic research. Mixture-based libraries and positional scanning deconvolution combine two approaches for the rapid identification of specific scaffolds and active ligands. Here we present a quantitative assessment of the screening of 32 positional scanning libraries in the identification of highly specific and selective ligands for two formylpeptide receptors. We also compare and contrast two mixture-based library approaches using a mathematical model to facilitate the selection of active scaffolds and libraries to be pursued for further evaluation. The flexibility demonstrated in the differently formatted mixture-based libraries allows for their screening in a wide range of assays.
Keywords: combinatorial libraries; mixture-based libraries; harmonic mean mixture model; mathematical modeling; formylpeptide receptors combinatorial libraries; mixture-based libraries; harmonic mean mixture model; mathematical modeling; formylpeptide receptors
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Santos, R.G.; Appel, J.R.; Giulianotti, M.A.; Edwards, B.S.; Sklar, L.A.; Houghten, R.A.; Pinilla, C. The Mathematics of a Successful Deconvolution: A Quantitative Assessment of Mixture-Based Combinatorial Libraries Screened Against Two Formylpeptide Receptors. Molecules 2013, 18, 6408-6424.

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