Generative AI for Drug Discovery
Revolutionizing Molecule Design with AI
Makya, the first generative AI platform designed by chemists for chemists, streamlines drug discovery by creating diverse, novel, and medchem-like molecules that rapidly converge towards drug candidates.
Easy-to-use interface powered by AI
Makya Generative AI SaaS platform generates molecules for your drug discovery project, via an easy to use interface made by chemists for chemists.
Diverse, Novel & Medchem-like molecules, on demand
Makya ensures the generation of truly novel molecules by incorporating Target Product Profile constraints from the start, enabling rapid convergence towards viable drug candidates.
Synthetic accessibility by design
By leveraging commercial building blocks and organic reactions, Makya allows you to put synthesis constraints at the heart of the generation process.
Experience the power
New Makya 2.0
The best GenAI for ligand & structure-based design, now provides a completely new data analysis & visualization experience.
Introducing Makya 2.0! The redesign empowers medicinal and computational chemistry teams to confidently design and prioritize fully optimized compounds against all project objectives. All on top of the best synthetically-aware algorithm, ensuring synthetic feasibility by design.
Efficient exploration of the chemical space
Identify regions of interest, zoom in to identify promising series
In-depth compound insights
Obtain comprehensive information based on optimized attributes, always in relation to your reference ligand
Obtain fully optimized candidates
Advanced filters for custom scores & 3D interactions to find the best candidates
How it works
Iktos’s generative AI platform, has mastered organic synthetic chemistry. Trained on millions of reactions, it explores a huge chemical space (1027) to design novel molecules with optimized properties, faster.
Import your project data & define your Target Product Profile
- 3D Ligand-based & Structure-based modeling
- SAR modeling
- ADMET properties
Explore the infinite possibilities offered by Generative AI
- Growing
- Linking
- Cyclization
- Macrocyclization
- Fine tuning
Select ideal and optimized compounds, using all the scores
A unique Generative AI for de novo drug design
Explore how Makya can accelerate your de novo drug design process.
Converge Faster
Acceleration of convergence to a drug candidate.
Multi-Parametric Optimization
Generation of high value molecules based on multi parametric optimization.
Retrosynthesis inside
Focus on synthetic accessibility, ensuring you can send your compounds to synthesis.
Friendly User Interface
Empower Medicinal chemist, and facilitate Medchem & Compchem collaboration.
API
Connection of external models and scoring functions via API for enhanced flexibility.
Real-world Success with Makya
Discover how Makya has transformed drug discovery projects for our partners, delivering faster and more efficient results.
Enhanced design efficiency
New models for ligand-based design
We introduce two new generative models to design molecules and their 3D poses directly from a known active ligand — without docking, without rigid superposition, and without conformer enumeration.
By avoiding costly conformer generation, Makya remains extremely fast and efficient, even for long, flexible molecules.
January 2026
Get Started Today
Explore how Iktos’ groundbreaking solutions can accelerate your drug discovery projects. Contact us to learn more and request a demo of our platforms.
