Dynamic generative chemistry

The best compound ideas can only be found using your expertise. But generative chemistry algorithms can explore many more ideas than any one person can conceive, by learning from the history of chemistry optimisation projects. With StarDrop’s Inspyra module, you can guide generative chemistry algorithms, noting chemistry that you like or dislike. This enables you to reach better compounds, faster.

StarDrop’s Inspyra module automatically generates compound suggestions in the background while you work, guided by predictive models, and updating based on your feedback. At the click of a button, you can direct Inspyra to generate new compound ideas, or consider optimisation strategies around individual compounds.

Learn more about Inspyra

Inspyra allows you to feed back on compound suggestions at the click of a button. This image depicts two ways Inspyra allows the user to feedback, providing suggestions of functional group replacements or of new compounds. For both, options appear to allow the user to 'like', 'dislike', or 'add' the new stucture to the current dataset

Library enumeration made simple

Design new virtual libraries in different ways, depending on your needs. You can scaffold hop, to find new libraries around a particular structure or substructure, or select from pre-defined reactions to see the new compounds which may form.

Make synthesis easy, with linked reagent meta-data to facilitate purchasing, and plate assignment for automated synthesis.

Watch our tutorial on scaffold-based library enumeration

Watch our tutorial on reaction-based library enumeration

 

Reaction-based library enumeration in the StarDrop Nova module

Millions of possibilities

Generate new compounds based on precedented transformations of a parent compound. With the BIOSTER module, your options are vast, with more than 29,000 transformations to choose from. These are taken from scientific literature to ensure that they’re chemically tractable.

Meet BIOSTER

BIOSTER contains multitudes of chemical transformations for more compound generation ideas

Extending ideas through knowledge

Predict the chemical substitutions which will improve target activity for your projects. Use data from series of compounds, beyond simple matched molecular pair analyses, to get the most relevant suggestions for your series, backed by experimental results.

Discover matched series analysis

Matched Series Analysis for compound generation within the Nova module

Case study: An unexpected anti-malarial

By using StarDrop’s Nova module to generate new compound ideas, and prioritise those which were most likely to be active, we were able to pinpoint a new anti-malarial molecule which was the only compound to be experimentally proven as active, in an Open Source Malaria competition. None of the project chemists would have considered this compound – they thought it would be inactive, so this opened new avenues for optimisation in the chemical series.

Resources from across the site

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