Dynamic learning to generate better compounds

Combine your expert chemistry knowledge and the exploratory power of generative methods to identify optimal compounds faster.

StarDrop’s Inspyra module

As you work, Inspyra generates new compound ideas in the background while dynamically learning from your interactions. Your responses to Inspyra’s suggestions guide generative chemistry algorithms to explore the most relevant chemistry spaces and suggest optimisation strategies that are most likely to succeed in your project.

Inspyra’s generative chemistry methods enable you to

Try Inspyra

Generate new compound ideas

Achieve your goals, whether you are expanding large compound collections or small numbers of analogues.

Explore vast regions of chemistry space

Investigate around your chemical series to propose new ideas that are more likely to establish success.

Consider optimisation strategies

By focusing on the most promising substitutions, you can find new strategies to optimise your compounds.

Better compounds in just a few clicks

Inspyra can be used in two modes:

Inspyra Panel: while working in StarDrop, new compound ideas are effortlessly suggested in a panel below the dataset. When you interact with an idea to select, like, ignore or dislike it, Inspyra will respond to your feedback, tailoring further compound suggestions based on your preferences. You can pin ideas within the panel to see them for longer, or select ideas to add these to your dataset for further evaluation.

Inspyra Designer: explore the effects on a property of interest by replacing fragments of a compound. Circling a region of a molecule to replace generates a list of potential substitutions, coloured to indicate whether they will increase or decrease the value of a particular property. Follow up on individual compounds or enumerate a small library from all the fragments of interest.

Inspyra: generative chemistry

Generative chemistry resources

On-demand

AI in early drug discovery: from promise to practice

In this webinar, Jeff Blaney (Senior Director of Discovery Chemistry, Genentech), Darren Green (Head of Cheminformatics & Data Science, GlaxoSmithKline), Julian Levell (Head of Discovery, New Equilibrium Biosciences), Matthew Segall (CEO, Optibrium) discuss the state of AI in early drug discovery from hit to preclinical candidate and share their experiences with and expectations of AI, including predictive modelling, synthesis prediction, and generative chemistry. Hear about the successes of AI drug discovery and an outlook on what AI needs to achieve to really transform the industry.​

AI-guided discovery
19 May 2022

Would you like to try generative chemistry to help your projects?

Inspyra is available as optional module for StarDrop. To try StarDrop please complete the form and a member of the team will get in touch to understand your needs.