ChemAIRS

ChemAIRS® by Chemical.AI is an industry-leading AI-powered retrosynthesis platform designed for chemists, pharmaceutical companies, and CROs seeking to accelerate synthetic pathway discovery. By analyzing thousands of retrosynthetic pathways in minutes, ChemAIRS® goes far beyond conventional computer-aided synthesis planning (CASP) tools, incorporating impurity prediction, process chemistry insights, synthesizability scoring, and condition optimization into a single unified workflow.

ChemAIRS® is built for scientists who need rapid, diverse, and practical synthesis routes — from early-stage virtual molecule design through to large-scale manufacturing. Its AI-driven capabilities address every angle of chemical synthesis, helping teams reduce costs, improve efficiency, and bring discoveries to the lab faster.

Retrosynthetic Pathway Exploration

• Analyzes thousands of retrosynthetic pathways in minutes, expanding beyond the limits of individual chemist intuition.
• Delivers the most feasible and diverse synthetic routes for any target molecule.
• Enables rapid exploration of novel synthetic strategies that may not be immediately apparent through manual analysis.

Process Chemistry and Scale-Up

• Supports scale-up by identifying bulk-sourcable building blocks suited for large-scale production.
• Delivers diverse synthetic strategies optimized for efficiency and cost-effectiveness at manufacturing scale.
• Optimizes reaction conditions specifically for large-scale production requirements.

Synthesizability Assessment (SA Score)

• Features a proprietary SA Score that assesses the synthesizability of virtually designed molecules upfront.
• Ensures that virtual molecular designs translate into practical, lab-ready synthesis plans before resources are committed.
• Helps teams validate feasibility early, reducing wasted effort on impractical candidates.

AI-Driven Impurity Prediction

• Identifies potential side products and unexpected byproducts before they impact experimental results.
• Delivers impurity prediction with over 90% accuracy using exclusive AI-driven models.
• Reduces costly disruptions to synthesis workflows caused by unanticipated byproducts.

Condition Optimization

• Recommends optimal reaction conditions by balancing feasibility and risk.
• Identifies potential side reactions associated with proposed conditions.
• Integrates with Electronic Lab Notebook (ELN) data to enable customized, context-aware condition searches.

Forward Synthesis and Molecular Library Generation

• Generates tailored molecular libraries for a given target, supporting exploration of vast chemical space.
• Identifies synthetic pathways that are both innovative and practically feasible.
• Helps researchers find novel, synthesizable structures when working with large chemical datasets.

Data Security and Deployment

• Supports local deployment, ensuring proprietary research data remains fully under the user's control.
• Proprietary data is never stored or shared on external systems.
• Offers seamless ELN integration to fit into existing research infrastructure while maintaining data security.

ChemAIRS® is trusted by leading chemists, pharmaceutical companies, and CROs to accelerate discovery, improve synthesis efficiency, and reduce costs. Its combination of local deployment options, ELN integration, and comprehensive AI-driven analysis makes it a secure and powerful choice for organizations with stringent data privacy requirements.