From drug discovery aggregator to a digital materials marketplace

Mcule launched in 2011 in Budapest with the explicit aim of building an online drug discovery platform that combined a high quality purchasable compound database with molecular modelling tools. The founding idea addressed a practical gap in research workflows. Academic and industrial groups needed a faster way to identify candidate molecules and to obtain physical samples without searching dozens of supplier catalogues. Mcule positioned itself as an aggregator of chemical supplier catalogues and a provider of cloud based molecular modelling and procurement services.

DiaDEM: moving the approach into organic electronics

Having established traction in drug discovery, Mcule took the core idea of searchable purchasable chemical space and applied it to a different domain. The DiaDEM project is an EIC Transition initiative that aims to deliver a digital discovery platform for organic electronics. The stated ambition is a one stop solution that couples virtual screening for electronic and optical material properties with the chemical supply chain so candidates can be ordered and tested in the lab quickly.

How the technical workflow is described

The DiaDEM project website highlights a number of case studies and tools. These include property databases that the project reports as covering tens of millions of compounds, methods for predicting pricing and accessibility, and simulation tools to evaluate issues such as emitter shielding in OLED host systems, charge carrier mobility in amorphous layers and design ideas for TADF emitters.

Promises and the practical risks to validate them

Digital discovery platforms can accelerate R&D but they come with well understood challenges. Predictive models must be calibrated and validated with experimental data. Data quality for purchasable compounds varies between suppliers. Supply chain readiness for niche organic electronic materials is weaker than for common screening compounds in life sciences. Intellectual property and freedom to operate can constrain which molecules can be commercialised. Finally there is the usual commercial challenge of finding paying customers beyond early adopters.

A balanced view is that DiaDEM combines complementary assets. Mcule’s procurement and database experience matters. Liverpool offers domain specific modelling methods. Nanomatch provides device level simulation expertise. But turning that combination into a widely used product will require sustained effort on validation, user experience for materials scientists, commercial partnerships with suppliers and clarity over licensing and IP around discovered candidates.

Scaling pains and organisational lessons

Mcule’s early growth exposed managerial challenges that are often glossed over in technical narratives. The company expanded from a five person founding team to about forty staff. The founders emphasise that hiring engineers and keeping product quality are necessary but insufficient. Building a company requires management skills, listening and translating academic knowledge into customer focused products.

Support from EIC and EU funding context

Mcule and the DiaDEM consortium participated in EIC Innovation Bootcamps and the project is an EIC Transition initiative. The DiaDEM project page also notes funding from Horizon Europe under grant agreement No. 101057564. The team reported later engagement with the EIC Coaching Programme to refine business strategy. Such EU support is common for deep tech projects that combine academic methods with commercial platforms and can provide valuable access to coaching, validation networks and follow on funding.

People, culture and small details that matter

The original EIC Coffee Break interview is as much about people as technology. Mcule’s team discussed reading habits and inspirations. One business book cited was The Second Curve by Charles Handy, which argues organisations must reinvent themselves before current success becomes a liability. Other favourite reading was non business literature reflecting the eclectic interests of the team. When asked which leader they would choose for a business lunch Mcule’s representatives mentioned Tim Cook, a Nobel laureate and even the Pope as interesting conversational partners for ideas rather than straight business tactics.

What to watch next

DiaDEM is an example of a wider trend. Platforms that combine purchasable chemical space, predictive modelling and procurement are expanding beyond life sciences into materials and electronics. The proposition is sensible. Faster in silico screening with seamless procurement could shorten discovery cycles. The critical tests will be external experimental validation across diverse problems, the ability to supply or synthesise suggested candidates at reasonable cost and pace, and clear revenue models for a platform that must serve materials scientists rather than traditional medicinal chemists.

Observers should look for independent benchmarking of DiaDEM predictions, early case studies that progress from virtual hit to lab validated device result, and commercial partnerships with materials suppliers. The combination of academic modelling, SME device simulation and a commercial aggregator is promising. It is also ambitious. Delivering on the full promise will take rigorous validation, patience and pragmatic adjustments to product market fit.