Next Article in Journal
Design, Synthesis and Evaluation of Dual-Modality Glyco-Nanoparticles for Tumor Imaging
Next Article in Special Issue
Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis
Previous Article in Journal
[Fe2L3]4+ Cylinders Derived from Bis(bidentate) 2-Pyridyl-1,2,3-triazole “Click” Ligands: Synthesis, Structures and Exploration of Biological Activity
Previous Article in Special Issue
Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures
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
,
2
,
1
,
3
,
3
,
1
 and
2,*
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 / Revised: 20 May 2013 / Accepted: 24 May 2013 / Published: 30 May 2013
(This article belongs to the Special Issue Computational Chemistry)
View Full-Text   |   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 (CC BY 3.0).

Supplementary materials

SciFeed

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
RIS
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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert