Empower chemists to embrace innovation with community
knowledge and AI technology

Computer Aided Synthesis Planning

We invented the algorithm independently with data-driven approach after 8+ years’ R&D, combination of chemistry expertise and AI technology. The solution is developed by chemists and for chemists.

Predictive Retrosynthesis

The system follows the workflow of routes planning as part of the research process. It enables to design synthetic routes in seconds to minutes, with high feasibility and diversity.

Professional Services

Facilitate valuable data (e.g. ELNs) integration and reaction prediction with custom algorithms. Synthetic accessibility evaluation and forward synthesis are in fast development.

Compound Quotation

Plan the routes with fast cost analysis or estimation seamlessly. It enables the price quotation and team sharing with automatically generated template-based reports.


Why Choose Chemical.AI for the Computer Aided
Synthesis Planning

Fast search & diversity

Predict diverse routes for unreported/reported target molecules within minutes, considering stereochemistry

Interactive operation

Make use of your experience and customize the routes by changing conditions or bond-broken positions

Feasibility of reactions

Refer to relevant literature for predicted reactions which considers similarity of reaction sites and types

User-friendly interface

Quickly start search on browser without installation. Easy to set parameters and check route details

Integration of ELN

Integrate your ELN data in local server to make the most of it while data security is promised

Fit for your workflow

Export the routes as CDX or PDF or picture, share and discuss with your colleagues


Adopt AI Assisted synthesis design into your research

With AI and Cheminformatics, Chemicial.AI provides technical services to pharmaceutical companies, CROs, academic and scientific research institutions for synthesis planning.

  • Finding reported routes and predicting new routes
  • Generating diverse synthesis routes in one click within minutes
  • Deployment on a local server for security
  • Integrating clients’ ELN and BBs data

According to users’ feedback, for most of target compounds, it only takes a few seconds to 5 minutes to find routes using Quick Search. For complex molecules, enhanced prediction capability will provide diverse routes using Advanced Search (up to 30 min). Functions for interactive route design can make use of your own experience to improve the predicted route. Furthermore, BBs/ELN integration can leverage both the AI tool and your internal data to improve the prediction results.

Leading global pharmaceutical companies and CROs to collaborate with us to drive innovation and efficiency



renewal clients



top pharmas/CROs



local deployed customers



online/local users

Frequently Asked Questions

There are two versions: Free Version and Pro Version (recommended to use). After registering in this website, you can use the Free Version easily. For the Pro Version, please get in touch.

There are 3 basic differences between the two versions. a, Cutting-edge and update-to-date Algorithm for Pro Version with additional functions, such as chirality, reaction center and regioselectivity, etc. b, Reaction Data: Free version > 4M; Pro Version continues the update. c, Update: Free version updated to end of 2017, Pro version continues to update frequently.

Most target compounds (known or novel) can be completed in seconds to 5 minutes, while more diversity or high complex molecules will around 30 minutes.


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