Enzyme mechanisms
Investigate reaction pathways and transition states to identify opportunities for molecular design. Examine transient features beyond the starting crystal structure.
Explore the NOTUM caseScience / Molecular design
Make the next scientific decision with a clearer molecular picture.
We combine quantum chemistry, simulation and generative design to explore molecular behaviour, including binding dynamics, selectivity and reactivity. We help small biotechs, chemistry discovery teams and larger R&D organisations turn that insight into designs and experimental decisions.
These approaches can also support questions in enzyme function, catalysis and molecular design beyond drug discovery.
Scientific capabilities
Investigate the molecular question.
Covalent design
Examine reactivity alongside binding geometry and the molecular environment to investigate covalent ligand behaviour.
Explore covalent capabilitiesSelectivity
Understand why related compounds or targets behave differently, and use that insight to guide design.
Explore the SHP1 / SHP2 caseBinding and difficult pockets
Explore molecular dynamics, candidate binding sites and structural hypotheses against available compound and experimental evidence.
Discuss a molecular questionMethods
Choose the depth the question needs.
Quantum chemistry and QM/MM
Investigate electronic structure and reaction mechanisms. Quantum mechanics / molecular mechanics (QM/MM) connects the chemically active region with its wider molecular environment.
Molecular simulation
Explore conformations, binding environments and molecular behaviour over time.
Generative molecular design
Develop candidate structures informed by scientific hypotheses, molecular constraints and the evidence available to the programme. Our generative design experience spans language models, graph-based methods and genetic algorithms, selected to suit the scientific question and available evidence.
These methods and workflows sit within Quantum Lens, the scientific component of the Kuano platform. Explore Quantum Lens
Scientific outputs
Insight that informs the next experiment.
- Mechanistic interpretationsReaction pathways and molecular interactions that help explain behaviour.
- Assessed structural modelsSupported hypotheses, alternative interpretations and remaining uncertainty.
- Prioritised molecular designsCandidate chemistry with a scientific rationale and stated assumptions.
- Experimental recommendationsExperiments that can distinguish hypotheses and inform subsequent design.
Predictions and measured results remain clearly distinguished.
Scientific evidence
Follow the work from question to finding.
Design followed by experimental testing
Experimentally tested chemistry
DNMT1
Mechanistic insight informed new inhibitor chemistry, followed by experimental assessment.
Read the caseInterpretation of existing evidence
Published molecular research
IRAP
QM/MM simulations investigate substrate and inhibitor behaviour in an enzyme.
Explore the researchWork with Kuano
Connect the science to your programme.
Our scientists use these capabilities within focused investigations and continuing discovery programmes, working alongside your team and experimental partners.