Young S S, Hawkins D M
Information Technology, Glaxo Inc., Research Triangle Park, North Carolina 27709, USA.
J Med Chem. 1995 Jul 7;38(14):2784-8. doi: 10.1021/jm00014a030.
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.
机器人合成使得大规模、系统设计的化合物集的合成成为可能。我们使用递归分区算法FIRM和高维可视化工具TempleMVV分析了一个包含512种化合物的集合，该集合是一个2(9)全因子实验设计。这些技术用于快速轻松地识别数据集中的主要趋势，并识别异常观测值。我们表明，分析方法和可视化方法可以协同使用，以分析大型、复杂、高维的数据集。我们还表明，128种化合物的分数因子设计将提供基本相同的信息。
