CASE STUDY / MODEL-GUIDED DISCOVERY
Model the target. Find the first hits.
An anonymised partner programme connects structural modelling, synthesis-aware design and experimental feedback, identifying early hits after the first discovery cycle.
Anonymised partner project
Small molecules for a protein target
Early hits after one cycle
01THE DESIGN CHALLENGE
Model the interaction.
Find a way to make it.
The project sought small molecules that would interact with a protein target in the desired way.
Chemify built structural and interaction models of the target interface. These models informed novel candidate designs, with practical synthesis considered during selection.
The programme connected modelling, molecular design, synthesis and experimental evaluation in an iterative discovery cycle.
Chemify can perform testing and integrate partners’ testing routines into the discovery workflow. Agreed results feed back into modelling, design and synthesis decisions.
02 / MODELS INTO EXPERIMENTS
Turn a prediction
into a testable molecule.
Computational design and retrosynthesis work together to decide which candidates to pursue.
- 01 / MODEL01
Understand the interface
Build structural and interaction models around the protein target.
- 02 / PRIORITISE<100
Candidates selected
Prioritise candidates across several scaffolds for synthesis and testing, informed by design and retrosynthesis.
- 03 / EVALUATE1
First discovery cycle
Connect the design–make–test–analyse cycle with an experimental activity readout.
03 / THE OUTCOME
1CYCLE TOEARLY HITS
Early hits.
A direction to pursue.
Early hits were confirmed after the first design–make–test–analyse cycle.
The outcome gave the programme physical compounds and an activity readout to inform the next modelling and design decisions.
04THE NEXT ITERATION
Build on
what the experiment shows.
Models guide the choice of experiments. The results help identify which molecular features and chemical directions merit further investigation.
That connection between prediction and observation gives each new cycle a stronger scientific starting point.
Discuss a discovery programmeAn anonymised Chemify partner discovery programme.
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