Frequently Asked Questions

Everything you need to know about Chemical.AI's retrosynthesis platform, features, and how AI is transforming chemical synthesis.

Product & Platform

  • Chemical.AI is an AI-powered chemistry company founded in 2018, with offices in Toronto, Singapore, Shanghai, and Wuhan. It combines proprietary algorithms, deep chemical expertise, and robotic lab automation to help chemists plan, optimize, and execute chemical synthesis. Chemical.AI serves 100+ pharma, biotech, and CRO partners worldwide and designs over 300,000 synthetic routes annually through its ChemAIRS® platform.

  • ChemAIRS® is Chemical.AI's retrosynthesis planning platform, trained on millions of reactions. It delivers ranked, cost-scored synthesis routes for any target molecule in minutes. Beyond retrosynthesis, ChemAIRS® includes 8 modules: Retrosynthetic Analysis, Forward Synthesis, Synthesizability Assessment (SA Score), Impurity Prediction, Condition Optimisation, Bayesian Optimisation, Process Chemistry, and Internal Data Integration.

  • ChemAIRS® is built for four main user groups. Drug discovery teams use it to explore thousands of pathways and reduce route planning from days to hours. Medicinal chemists use it for diverse, creative route design with real-time cost, yield, and condition prediction. Process development and scale-up teams use it to design cost-efficient, scalable routes from the start. Computational chemists use it to rank virtual libraries by practical synthesizability.

  • ChemAIRS® has been consistently ranked number 1 in idea feasibility and diversity in an independent evaluation conducted by a top chemistry synthesis CRO, where 9 leading CASP tools were evaluated across 60 diverse target molecules and scored by expert synthetic chemists. It is trusted and adopted by the majority of top 10 pharmaceutical companies, CROs, and CDMOs.

  • ChemAIRS® is available via subscription through any modern web browser. Chemical.AI also offers full local deployment for organizations with strict data security or compliance requirements. To get started, visit chemical.ai or contact the team at contact@chemical.ai.

  • Yes. You can try ChemAIRS® directly on the Chemical.AI website. Visit chemical.ai and click "Try ChemAIRS" to get started.

  • ChemAIRS® uses AES-256 encryption and supports full local deployment. It is 21 CFR Part 11 ready, making it suitable for regulated pharmaceutical environments. For organizations that require on-premise deployment, all data stays within your own environment. ChemAIRS® also connects to your existing lab systems via ELN integration, typically set up within days.

  • ChemAIRS® reduces synthesis planning time by approximately 90%. Tasks that traditionally take days are completed in minutes - literature search goes from 3-5 days to 30 seconds, route brainstorming from 2-3 days to 2-4 minutes, cost and reagent checking from 1-2 days to instant, and team review and ELN integration from 2-4 days to real time.

Usage

  • There are three ways to input a target molecule. You can draw it directly in the platform, paste a SMILES code, or use the AI Vision feature to take a screenshot of a molecule from a paper or ChemDraw and let the platform recognize the structure automatically.

  • Route color coding gives you an instant view of risk and novelty. Green routes use known chemistry - all compounds and reactions have been described in scientific literature, making them lower risk. Purple routes use predicted chemistry - the AI suggests these steps based on similar established chemistry. These molecules may never have been made before, but are considered plausible based on known reaction patterns.

  • ChemAIRS® delivers 10 to 50 prioritized routes per search, ranked by difficulty score. The difficulty score increases with the number of steps and the proportion of predicted reactions involved. You can sort routes by whichever factor matters most - feasibility, cost, or novelty.