Queme Bryan, Braisted John C, Dranchak Patricia, Inglese James
National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, 20850, USA.
National Human Genome Research Institute, National Institutes of Health, Bethesda, MD, 20892, USA.
J Cheminform. 2023 Mar 31;15(1):39. doi: 10.1186/s13321-023-00717-9.
High throughput screening (HTS) is widely used in drug discovery and chemical biology to identify and characterize agents having pharmacologic properties often by evaluation of large chemical libraries. Standard HTS data can be simply plotted as an x-y graph usually represented as % activity of a compound tested at a single concentration vs compound ID, whereas quantitative HTS (qHTS) data incorporates a third axis represented by concentration. By virtue of the additional data points arising from the compound titration and the incorporation of logistic fit parameters that define the concentration-response curve, such as EC50 and Hill slope, qHTS data has been challenging to display on a single graph. Here we provide a flexible solution to the rapid plotting of complete qHTS data sets to produce a 3-axis plot we call qHTS Waterfall Plots. The software described here can be generally applied to any 3-axis dataset and is available as both an R package and an R shiny application.
高通量筛选（HTS）在药物发现和化学生物学中被广泛应用，通常通过评估大型化学文库来识别和表征具有药理特性的试剂。标准的高通量筛选数据可以简单地绘制为x-y图，通常表示为在单一浓度下测试的化合物的活性百分比与化合物ID的关系，而定量高通量筛选（qHTS）数据则包含由浓度表示的第三轴。由于化合物滴定产生的额外数据点以及定义浓度-反应曲线的逻辑拟合参数（如EC50和希尔斜率）的纳入，qHTS数据在单张图上显示具有挑战性。在这里，我们提供了一种灵活的解决方案，用于快速绘制完整的qHTS数据集，以生成我们称为qHTS瀑布图的三维图。这里描述的软件通常可应用于任何三维数据集，并且既可以作为R包使用，也可以作为R闪亮应用程序使用。
