Experimentally tested chemistry
DNMT1
Mechanistic insight into new inhibitor chemistry.
Read the caseEvidence
See the contribution.
Examine the evidence.
Scientific cases, selected publications and funded research show the questions we investigate and the work behind our approach.
Scientific cases
Questions, methods and findings.
Design followed by experimental testing
Mechanistic design and experimental testing
NOTUM
A transient feature opened a design opportunity.
Read the caseInterpretation of existing evidence
Computational interpretation
SHP1 / SHP2
Understand selectivity beyond the local active site.
Read the caseRetrospective study of published ligands
JAK3
Examine covalent behaviour in context.
Read the caseSelected research & perspectives
Explore the scientific foundations.
Research into molecular mechanisms, quantum methods and their role in discovery.
Quantum chemistry informs our scientific workflows today. Research into quantum computing explores further computational possibilities; the publications below distinguish these areas.
Original research · 2025
Molecular insight into IRAP activity and inhibition
Journal of Chemical Information and Modeling
QM/MM simulations examine why oxytocin and angiotensin IV behave differently in IRAP. The study connects molecular mechanism with the interpretation of activity and inhibition.
Read the researchReview / perspective · 2025
What is the future role of quantum computation in drug discovery?
Emerging Topics in Life Sciences
A practical discussion of quantum computing in discovery: promising scientific questions, the relationship to classical methods and the limitations that still need to be addressed.
Read the reviewIndustry commentary · October 2025
Redefining drug discovery using quantum physics
MedNous
An accessible account of how physics can inform molecular design, and why understanding a reaction can open new discovery opportunities.
Read the article PDFFoundational research · 2021
Parallel quantum simulation of large systems on small NISQ computers
npj Quantum Information
Tensor-network methods explore how limited quantum computing resources can represent larger systems. Selected work by our team and advisers, presented with the original research affiliations.
View the paper and publication recordFunded research
From scientific questions
to research programmes.
Publicly funded projects have supported Kuano’s work in molecular design and advanced computation.
Innovate UK · 2023–2025 · Closed
Quantum computing for enzyme-targeted discovery
A feasibility study with UCL and the NQCC exploring quantum simulation approaches for complex enzyme systems, including metalloenzymes.
View the UKRI project recordInnovate UK · 2022–2024 · Closed
NOTUM inhibitor discovery
A preclinical discovery project applying molecular simulation and design to NOTUM inhibitors for colorectal cancer. Mechanistic insight informed chemistry that was synthesised and tested.
View the UKRI project recordEarlier funded research
- Quantum techniques and transition-state modelling · 2021–2023
ISCF-supported feasibility research into quantum approaches for molecular simulation.
UKRI project record - Combined AI and modelling for rapid-response drug design · 2020–2021
An Innovate UK project investigating how AI and simulation could support drug-design decisions.
UKRI project record
Platform workflow
Connect investigation with molecular design.
Explore how scientific questions, coordinated calculations and reviewed evidence inform generative molecular design under scientist direction and review.
View the illustrative workflow