PMID: 7543153Jul 7, 1995Paper

Analysis of a 2(9) full factorial chemical library

Journal of Medicinal Chemistry
S Stanley Young, D M Hawkins

Abstract

Robotic synthesis is making possible the synthesis of large, systematically designed sets of compounds. We analyze a 512-compound set that is a 2(9) full factorial experimental design using a recursive partitioning algorithm, FIRM, and a high-dimension visualization tool, TempleMVV. These techniques are used to quickly and easily identify the main trends in the data set and also identify unusual observations. We show that analytical and visualization methods can be used synergistically to analyze a large, complex, high-dimensional data set. We also show that a fractional factorial design of 128 compounds would give essentially the same information.

Citations

Oct 18, 2000·Journal of Pharmacological and Toxicological Methods·D K Jones-HertzogS S Young
Sep 12, 2008·Bioinformatics·Justin Klekota, Frederick P Roth
Apr 10, 2007·Clinics in Laboratory Medicine·Maneesha AltekarPaul B Taylor
Jul 24, 2013·Technometrics : a Journal of Statistics for the Physical, Chemical, and Engineering Sciences·Ke ZhangS Stanley Young
Apr 15, 2017·Journal of Chemical Information and Modeling·Shilva KayasthaAlexandre Varnek
Sep 19, 2000·Journal of Biomolecular Screening·P B TaylorR P Hertzberg
Jan 1, 2011·Wiley Interdisciplinary Reviews. Data Mining and Knowledge Discovery·Xiang ChenHeping Zhang
Dec 7, 2007·ChemMedChem·Christian KramerTimothy Clark
Mar 14, 2011·Molecular Informatics·Sarah L RodgersHan van de Waterbeemd
May 15, 2001·Journal of Combinatorial Chemistry·A M van RheeK L Spear
Oct 26, 1999·Journal of Chemical Information and Computer Sciences·X ChenS S Young
Nov 29, 2005·Journal of Chemical Information and Modeling·Justin KlekotaStuart L Schreiber
Jan 13, 2004·Journal of Combinatorial Chemistry·Derek Maclean, Eric J Martin
Jul 25, 2006·Journal of Chemical Information and Modeling·Justin KlekotaStuart L Schreiber
Dec 30, 1999·Journal of Chemical Information and Computer Sciences·A RusinkoS S Young
May 28, 2003·Journal of Chemical Information and Computer Sciences·A Michiel van Rhee

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