Data Visualisation

Generate interactive plots, R-group analyses and chemical spaces

StarDrop can instantly display a comprehensive range of visualisations. You can view multiple plots simultaneously, all of which are interactively linked to one another and the underlying data, enabling you to explore the relationships between multiple properties and compound structures.

Plots and Charts

StarDrop's data visualisation provides a wide variety of plot types, including

  • Histograms
  • 2D and 3D scatter plots
  • SAR tables
  • Pie charts
  • Box plots
  • ROC curves
  • Radar plots

Multiple data sets can be included in the same plot, additional properties can be represented by colour and point size, and plots can be trellised to highlight relationships between compounds, properties and data sets.

With StarDrop you can instantly zoom, pan and rotate your plots to spot important relationships. You can explore your data further by interactively selecting interesting compounds or filter the data in your plots by multiple properties. Compounds of interst can be annotated and labelled and you can also customise your plots with different fonts ready for inclusion in your reports or publications.

StarDrop - Plotting

Chemical Space Plots

StarDrop's unique 2- and 3-dimensional chemical space visualisations enable you to easily explore the distribution of properties or scores across the diversity of chemistry in your project and consider the impact of different compound selection strategies.

  • Multiple data sets: compare different chemical series and thousands of data points on one plot
  • Flexible: create chemical space projections based on structure or properties
  • Easy visualisation: colour and size points in the plot, according to properties or scores to identify 'hot spots' of high quality compounds and narrow down your choices quickly
  • Selection: quickly and easily select sets of compounds with a balance of properties while spreading risk across different chemistries
  • Get more detail: see a compound's structure by highlighting the corresponding point on the plot, and click for more detail or further analysis

StarDrop - Chemical Space Plots

R-Group Analysis

StarDrop includes a flexible tool to automatically perform R-group decompositions.

  • Analyse chemical series: visualise the impact of variations to R-groups, fragments or linkers on compound properties.
  • Analyse SAR simultaneously across multiple scaffolds: identify consistent patterns or the impact of scaffold hopping.
  • Link to data visualisations and chemical space plots: enabling you to easily explore the relationships between structural variations and property distributions or instantly create SAR tables.
  • Enumerate a full, combinatorial library: explore the properties of compounds that have not yet been synthesised and identify potential missed opportunities.
  • Perform matched molecular pair analysis: within a chemical series identify key substitutions that have a significant impact on a compound's properties.

StarDrop - R-group Analysis

To find out more about StarDrop and its data visualisation, to arrange an online demonstration or to try StarDrop for yourself, please contact us.

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