Expedite Your Drug Discovery Journey With Iktos AI

Iktos is an innovative company specializing in the development of artificial intelligence (AI) solutions applied to chemical research, more specifically medicinal chemistry and new drug design. The use of Iktos technology platform enables major productivity gains in upstream pharmaceutical R&D.

We Operate in the Early Stage
Drug Discovery Value Chain

Iktos provides solutions that foster productivity improvement in small molecule discovery. Discover our products:


Iktos is pleased to introduce DockAI, a new technology that combines docking with a state-of-the-art active learning methodology to significantly improve the efficiency and effectiveness of this process.



A ligand and structure-based de novo drug design platform for chemical space exploration and Multi-Parametric Optimization (MPO) of lead compounds in line with Target Candidate Profile (TCP).


A synthesis planning software based upon Iktos’s proprietary AI technology for retrosynthesis.

Spaya API

A high throughput synthetic accessibility scoring tool for virtual molecule libraries.

Why Iktos?

Iktos is the only company to offer generative modeling with built-in synthetic accessibility for successful drug discovery

Iktos technology is built upon the latest developments in deep learning algorithms, for de novo design and AI-driven synthesis planning. Founded in 2016, we already have a portfolio of 50 plus real world projects either completed or ongoing. Our customizable technology offers multiple proprietary algorithms to clients, including large/medium pharma, biotech companies and research institutes globally. Get in touch to discuss your project.

Want to discuss your drug discovery journey using AI?

Hit discovery / re-scaffolding:

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

Lead generation:

Iktos will help you to design new structures optimizing biological activity and ADME properties, close to your initial hits, to accelerate your lead generation efforts.

Lead optimization:

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

Let Us Work Together


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.

Research Collaborations & Partnerships

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

Software / SaaS licenses

Iktos has developed Makya, a SaaS application for AI-driven de novo design. We have also released Spaya, our computer aided synthetic planning technology. Read more here.

In a very short time frame, we provide solutions that help to accelerate your ligand and/or structure-based research projects.

They trust us

They support us

Get in touch to discuss your project:

Iktos is a GDPR compliant organization. Please refer to our privacy policy.