Chemical Space

Visualise chemical diversity

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.

Early in a project, it's important not to focus only on the 'best' compounds identified by Probabilistic Scoring, but also on an appropriate chemical diversity, to spread risk across potential backup series. StarDrop's automated compound selection tools, coupled with chemical space visualisation, allow R&D directors and project leaders to explore different selection strategies based on chemical diversity and quality, before choosing compounds to progress to more expensive experimental investigations.

Chemical space

StarDrop's chemical space visualisation gives you an easy way to see how properties vary across the diversity of chemistry you are exploring and identify 'hot spots' of high quality compounds. Using the chemical space, it's then quick and simple to select sets of compounds with a balance of properties while spreading risk across different chemistries.

  • 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 narrow down your choices quickly
  • Get more detail: see a compound's structure by highlighting the corresponding point on the plot, and click for more detail or further analysis
  • If you would like to know more about the chemical space and selection algorithms, take a look at the FAQs.

    To find out more about StarDrop and its chemical space and selection tools, to arrange an online demonstration or to try StarDrop for yourself, please contact us.

StarDrop - Chemical Space
"For an example of how StarDrop's chemical space and selection tools are used take a look at the case study "In silico guided hit-to-candidate" or the case study "Focusing resources in hit-to-lead"."