title: Analysis of a 2(9) full factorial chemical library.
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.
authors.affiliation: Information Technology, Glaxo Inc., Research Triangle Park, North Carolina 27709, USA.
authors.forename: S S
authors.initials: SS
authors.lastname: Young
authors.forename: D M
authors.initials: DM
authors.lastname: Hawkins
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D017076:Computer-Aided Design; D015195:Drug Design; D008969:Molecular Sequence Data; D013373:Substance P / Q000737:chemistry
chemical_list: D013373:Substance P