Make sense of your structure-activity relationships

To pinpoint the best chemistry to explore, there are a variety of methods you can use for SAR analysis:

R-group analysis

Explore the effects that variations to R-groups or linkers can have on compound properties. Consider the impact of scaffold hopping, enumerate libraries to explore the properties of virtual compounds, and visualise findings with SAR tables and chemical spaces.

SAR plot


Group similar compounds to identify chemical series within your data set, triage high throughput screening results and identify regions of chemistry with the right properties for your projects.

Compounds can be grouped by cheical similarity as shown on these Card View stacks, so that property trends and patterns in chemical series can be identified

Matched pair analysis

Find pairs of molecules that differ by replacement of a single fragment to assess their impact on compound properties. Discover the transformations which provide significant improvements, and use these in your lead optimisation strategies.

Aminotetraline matched pairs neighbourhood

Activity landscape analysis

From a network of similar compounds, highlight property differences to identify activity cliffs, regions of high variation in activity with interesting SAR, and regions of ‘flat’ SAR, which may present opportunities to optimise other properties without negatively impacting activity.

An activity landscape in StarDrop

Data visualisation that works for you

When interpreting the results of your analyses, visualisation can be incredibly powerful. Beautiful interactive chemical structures, alongside charts, graphs, maps and more enable you to quickly and easily get an overview of the relationships in your data.

Having a range of data visualisation options at your fingertips is essential; everyone has a preference for different representations, while certain graphs and plots will be more useful in specific situations. Want to explore some of our options?

Card View, Glowing Molecule and charts and graphs all designed to help you understand structure-activity relationships

Card View

Break free from traditional spreadsheets and view compounds and their relationships in an intuitive, flexible way.

Card View

Glowing Molecule

Highlight the regions of your compounds which have the greatest influence on predicted properties to dynamically guide the design of high-quality compounds.

Glowing Molecule

Charts and graphs

All visualisations in our StarDrop platform’s comprehensive range are interactively linked to one another and the underlying data, so you can explore relationships between structures and properties more easily.

Data visualisation in StarDrop

Understand your structure-activity relationships in 3D

3D visualisation

Harness interactive 3D visualisation and modelling to quickly understand the critical interactions driving potency and selectivity of your compounds to guide new compound designs.

3D molecular design and visualisation

Reveal transformative insights

Enhance your expertise with AI-guided discovery. In drug discovery, it’s too expensive to run all experiments on all interesting compounds, so we’re often dealing with very sparse data sets, covering lots of different chemistries and endpoints. Experimental errors and uncertainty within predictions can make it even more difficult to identify the best compounds for progression.

Avoid missed opportunities, pinpoint the best compounds, assays and experiments for your project, and go from concept to candidate faster, with proven AI methods.

Resources from across the site

Want to transform your data analysis?

Speak to our team about the best solution to support you. Simply complete the form and a member of the team will get in touch to discuss your needs.