What we do and why?

Drug discovery needs improvement!

New drug design is long (5 years), costly (50-100M$) and unproductive (1% success rate from hit to pre-clinical candidate).
Iktos leverages big data and Artificial Intelligence to bring radical improvements to this process.


Artificial intelligence for new drug design

Iktos is developing a proprietary, disruptive artificial intelligence technology for ligand and structure-based de novo drug design, focusing on multi parametric optimization (MPO).


Deep learning algorithms

Our proprietary technology is built upon the latest developments in deep learning algorithms, not only for de novo design but also for AI driven synthesis planning.

In a few hours, our technology can design novel, diverse, druggable and synthesizable molecules, that are optimized to match all your selection criteria.


In a matter of days, Iktos provides you with optimal virtual compounds that match your expectations. With Iktos, inverse-QSAR becomes a child’s play.


Hit generation / rescaffolding projects

You have identified a few active ligands for your target and you want to generate new hits based on 2D or 3D signature similarity (pharmacophores, shape, charges…), potentially including other desired characteristics (e.g., specific libraries, synthetic accessibility, etc.)

Iktos will design virtual hits based on new scaffolds, for any given blueprint.


Lead generation

After several months of effort, you are struggling to find a molecule which makes the consensus on all the criteria of your project. Iktos will help you to design new structures, close to your chemical series, that optimize your targets.


Lead optimization

You have identified promising lead(s) but you are still missing one or two objectives. Iktos will help you design molecules with high similarity to your best leads and meeting all your objectives.

How we can help?

Professional services

Iktos has a strong expertise in deep learning based de novo design for medicinal chemistry: superior technology, experience and skills, and technical infrastructure.
In a few weeks, we provide solutions that help to accelerate your research projects.


Research collaborations & partnerships

Your libraries and assays, our technology… to discover exciting and innovative compounds – deal terms to be discussed on case-by-case basis.



We have developed Makya a SaaS application for AI driven de novo design (contact us for a demo or a free trial). Also we have released Spaya our computer aided synthetic planning technology freely available at spaya.ai. If you are interested to assess synthetic feasibility of hundreds of thousands of molecules contact us to try Spaya API.