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

1 Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL 34987, USA 2 Torrey Pines Institute for Molecular Studies, 3550 General Atomics Court, San Diego, CA 92121, USA 3 Department of Pathology and Center for Molecular Discovery, University of New Mexico, 700 Camino de Salud, Albuquerque, NM 87131, USA
* Author to whom correspondence should be addressed.
Received: 10 April 2013; in revised form: 20 May 2013 / Accepted: 24 May 2013 / Published: 30 May 2013
(This article belongs to the Special Issue Computational Chemistry)
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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

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MDPI and ACS Style

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.

AMA Style

Santos RG, Appel JR, Giulianotti MA, Edwards BS, Sklar LA, Houghten RA, Pinilla C. The Mathematics of a Successful Deconvolution: A Quantitative Assessment of Mixture-Based Combinatorial Libraries Screened Against Two Formylpeptide Receptors. Molecules. 2013; 18(6):6408-6424.

Chicago/Turabian Style

Santos, Radleigh G.; Appel, Jon R.; Giulianotti, Marc A.; Edwards, Bruce S.; Sklar, Larry A.; Houghten, Richard A.; Pinilla, Clemencia. 2013. "The Mathematics of a Successful Deconvolution: A Quantitative Assessment of Mixture-Based Combinatorial Libraries Screened Against Two Formylpeptide Receptors." Molecules 18, no. 6: 6408-6424.

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