Scientific question
How could the enzyme reaction reveal useful design features beyond the starting crystal structure?
Evidence / NOTUM
A transient feature opened a design opportunity.
Mechanistic design and experimental testing
Scientific case
NOTUM
Kuano contribution
QM/MM modelling identified an oxyanion-hole feature in the transition state. Shape, charge and interaction features informed a pharmacophore for molecular design.
Design and evidence
Designs were synthesised and tested. The programme produced novel inhibitor chemistry, followed by optimisation of selected chemotypes.
What the case establishes
A mechanistic feature informed the design of experimentally tested enzyme inhibitors. Application-level outcomes require their own evidence.
For further details on this programme, contact Kuano.
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