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.

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Tremendously improved efficiency of chemical synthesis services

Relying on the design algorithm of chemical synthesis route and intelligent chemical synthesis platform, our company gives full play to the technical advantages of AI technology, chemical big data and machine learning, overturns the traditional chemistry service mode, greatly improves the efficiency of chemical synthesis, and brings more efficient, high-quality and professional chemistry service to customers.


Machine Learning

Focusing on AI-assisted chemical synthesis route design, it only takes a few seconds to a few minutes to find the synthesis route and recommend the most appropriate synthesis scheme for researchers.


With the help of retrosynthesis algorithm and AIoT automation technology, we can achieve efficient synthesis of compound molecules and assist in the development of new drugs and new materials. Meanwhile, we provide continuous feedback on the effectiveness...


We utilize technologies such as big data, cloud computing, and the IoT to digitally and intelligently transform the chemical synthesis, and gradually towards automatic chemical synthesis. The whole lab operates in a sustainable closed...

Intelligent Management System

The realization of retro-synthesis algorithm landing, enabling organic synthesis laboratory high speed and high throughput generation of molecules.

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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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