AI-driven medicinal chemistry
AI-designed synthesis pathways, grounded in peer-reviewed literature.
Molekula.ai is an AI-powered synthesis assistant for medicinal chemists — draw or paste a target structure and get a proposed synthesis route, with reasoning traceable back to real, published chemistry.
> AI-powered pathway design. Start by defining your target.
Draw or paste a structure
Sketch it, paste a SMILES string, or upload an image of the target molecule.
Ask for a synthesis route
The assistant proposes a pathway, step by step, in a chat-based workflow.
Review literature-grounded reasoning
Every proposed step traces back to precedent in the medicinal chemistry literature.
Product preview — this reflects the real Molekula.ai synthesis assistant interface. Try the live assistant →
Molekula.ai
Deep chemistry expertise, encoded into AI.
Built by chemists who have worked across pharma, biotech, and scientific instrumentation — not a generic model bolted onto a chat interface.
How it works
A synthesis assistant that reasons in structures, not just text.
Molekula.ai was built to overcome the slow, costly, manual workflows that bottleneck early-stage drug development — replacing hours of literature digging with structure-first pathway design chemists can trust.
Draw or import a structure
Start from a scaffold, a hit, or a full molecule — sketched directly or pulled from your existing pipeline.
Design the synthesis route
Molekula.ai proposes a synthesis pathway through a chat-based workflow, reasoning step by step toward your target.
Get results grounded in real papers
Every proposed step comes with its reasoning — so chemists can trust and verify instantly, not take it on faith.
Get access
Request credentials for the live assistant.
Molekula.ai is in active development. Tell us a bit about your team and we'll set you up with login credentials for the synthesis assistant directly.
Our mission
To transform the future of drug discovery by empowering chemists with AI that accelerates innovation, enhances precision, and unlocks better medicines faster.
Molekula.ai was founded by chemists striving to accelerate drug discovery by combining advanced AI with deep medicinal chemistry expertise — an innovative, intelligent, and dependable co-pilot for modern medicinal chemists.
Why now
Built for the priorities of drug discovery leadership.
Molekula.ai is built for director- and VP-level decision-makers in biotech and pharma who need to move their medicinal chemistry pipeline faster, without sacrificing scientific rigor.
Reduced time to IND
Structure-first pathway design collapses days of manual literature review into minutes.
Higher success rates
Every suggestion is grounded in peer-reviewed precedent, not an unverifiable model guess.
Lower R&D cost
Less duplicated bench work chasing routes that were already tried, and failed, elsewhere.
Auditable by design
Full traceability to source literature makes the platform auditable for pharma and biotech leadership.
Market size estimates vary by methodology and scope; figure reflects a range across Fortune Business Insights, Global Market Insights, and New Market Pitch analyses of the AI-in-drug-discovery market for 2026.
The team
Founded by chemists, built for chemists.
Molekula.ai was founded by chemists striving to accelerate drug discovery by combining advanced AI with deep medicinal chemistry expertise.
Anatoly Chlenov
CEO
Previously at xAI, PerkinElmer, and Roche; Caltech. Leads Molekula.ai's strategy and vision, focused on getting the platform in front of the teams who need it most.
Eva Nahari
CPO
Shapes the product roadmap, turning deep medicinal chemistry needs into a platform chemists actually want to use.
Sera Passalaqua
Director of Sales
Builds relationships with the biotech and pharma teams evaluating Molekula.ai for their discovery pipeline.
Scientific advisory board
Prof. Richmond Sarpong
UC Berkeley
Dr. Roman Shimanovich
Scientific Advisor
Dr. Ian Davies
Princeton University
Dr. Tim Dore
Scientific Advisor
Business advisors
Alex Chompff
Business Advisor
Benedikt Schuppli
Business Advisor
Katie Novak
Business Advisor
Ben Towne
Business Advisor
Get in touch
Interested in Molekula.ai?
Whether you're a chemist curious about the platform or an investor who wants to know more, we'd like to hear from you.
Email contact@molekula.ai
Web www.molekula.ai