AI Synthesis Route Design and Process Optimization | ChemAIRS
Utilizing 80 million data points, we reduced the number of experiments by 50% and proposed the optimal synthesis route in just a few minutes!
"ChemAIRS," which supports next-generation chemical R&D, is an AI-assisted reverse synthesis analysis and process optimization platform that integrates deep learning algorithms with over 80 million extensive chemical big data. It addresses challenges such as the "prolongation of synthetic route design" and "cost increases due to trial and error in experiments" in pharmaceutical and new material development through a data-driven approach. 【Dramatically Improving the Speed and Quality of Research and Development】 This system presents various synthetic routes for target compounds in just a few minutes (e.g., suggesting 15 routes in 11 minutes). With the condition examination feature utilizing AI optimization, it has achieved a 50% reduction in the number of experiments while attaining an initial yield that is 48% higher than conventional methods. AI complements the expertise of specialists, facilitating the discovery of innovative synthetic strategies. 【Advanced Predictive Functions to Prevent Experimental Risks in Advance】 Not limited to merely suggesting routes, it minimizes the risk of experimental failure through functional group compatibility assessments and impurity predictions boasting an accuracy of 83% to 90%. Additionally, by integrating with commercially available raw material databases and internal experimental records (ELN), it can identify the optimal "feasible routes" from both cost and feasibility perspectives.
basic information
**Main Features:** - Retro-synthetic Analysis: In addition to the automatic generation of AI-recommended routes, manual search mimicking a chemist's thought process is also possible. - Reaction Condition Search: Based on similar reactions, optimal catalysts and solvents are scored and presented. - AI Optimization: Global optimal solutions for yield, cost, and other factors are explored with minimal experiments. - Impurity Prediction: The structure of by-products is quickly identified from reaction mechanisms and MS data. - SA Score Evaluation: The synthetic accessibility of molecules is quantified to assist in prioritization before synthesis begins. Supported OS: Web browser-based (online version) or on-premises server (local version) Database Size: Approximately 80 million reaction data Integration Features (on-premises only): Internal ELN data, reagent data
Price information
Price range: Quotation (varies depending on the number of users and deployment type, so please feel free to consult with us) Delivery time: Available for immediate use after account issuance (on-premises version requires separate adjustment)
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Model number/Brand name
Chemical.AI ChemAIRS
Applications/Examples of results
Generated 15 new routes in 11 minutes for complex target compounds. Through AI optimization, identified optimal conditions with a yield of 99% in just 10 experiments from 180,000 combinations of conditions. Predicted unknown impurity structures in a few minutes, significantly reducing the effort for isolation and identification. Offers both SaaS and on-premises usage options. Main applications: CMC/process development, medicinal chemistry (drug discovery), synthesis design of new materials and functional materials.
Detailed information
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ChemAIRS analyzes chemical reactions at a level comparable to skilled chemists and predicts impurity structures with over 90% accuracy. This allows for early detection of impurities, reducing the need for extensive trial-and-error analysis. ▼Details https://patcore.com/product/chemairs-impurity-prediction
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Results from a systematic evaluation using an independent test set after 2023 showed that the ChemAIRS SA Score Super Fast Mode had the highest Pearson correlation coefficient between predicted scores and actual synthesis step counts, demonstrating excellent predictive accuracy. SCScore and the conventional SAScore followed with outstanding performance.
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| Model number | overview |
|---|---|
| ChemAIRS Process Chemistry | A support tool for optimizing synthetic processes that balances efficiency, sustainability, and scalability. |
| ChemAIRS Impurity Prediction | Achieving accuracy equivalent to that of a chemist with specialized knowledge. |
| ChemAIRS Condition Search | Optimize reaction conditions more quickly and smartly. |
| ChemAIRS Bayesian optimization | AI Reaction Condition Optimization | Efficient Exploration and Optimization of Reaction Space |
| ChemAIRS Retrosynthesis | Generate feasible and diverse synthetic routes for both known and new compounds. |
| ChemAIRS SA Score | Before synthesis, identify the "molecules that can actually be made." |
| ChemAIRS Forward Synthesis | Efficient creation of a highly diverse small molecule library. |
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Patocoa Inc. is a specialized company in drug discovery support systems. Additionally, we focus on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions to pharmaceutical companies, chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge chemoinformatics systems.