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Company description

Chemical.AI is an AI-driven chemistry platform founded in 2018 that transforms chemical synthesis by integrating artificial intelligence, retrosynthetic analysis, and advanced reaction informatics. The company's flagship platform, ChemAIRS®, empowers scientists to uncover innovative synthetic pathways for both novel and established target molecules, enabling them to plan chemistry synthesis projects with greater confidence, speed, and cost-efficiency through industry-leading Computer-Aided Synthesis Planning (CASP).

Chemical.AI serves a broad range of customers across pharmaceutical companies, contract research organizations (CROs), biotech firms, and academic research institutions. Its technology is actively applied in medicinal chemistry, process development, and high-throughput automation, providing researchers with faster and more reliable synthesis solutions. With over 15 years of experience decoding AI-powered chemical synthesis, more than 50 multidisciplinary experts in AI, chemistry, and automation, and 100+ industry partners worldwide, Chemical.AI has established itself as a trusted partner across the life sciences sector.

ChemAIRS® Platform Capabilities

• AI-Powered Retrosynthesis: ChemAIRS generates multiple synthetic pathways in minutes, handling the time-intensive work of identifying feasible routes so chemists can focus on high-impact decisions.
• Synthesizability Assessment (SA Score): A high-throughput screening tool that evaluates thousands of virtual compounds and ranks them by real-world synthetic feasibility, helping researchers know whether a molecule can actually be made before committing resources.
• Impurity Prediction: ChemAIRS predicts potential byproducts and impurities early in the synthesis planning process, reducing reaction failures and minimizing wasted resources.
• Process Chemistry Insights: The platform provides guidance for scaling up reactions, offering cost-effective and scalable synthesis planning from the outset to reduce the risk and expense associated with scale-up.
• Forward Synthesis: In addition to retrosynthetic analysis, ChemAIRS supports forward synthesis planning, giving chemists a comprehensive toolkit for end-to-end synthesis design.

Platform Scale and Deployment

• Over 300,000 synthetic routes are designed annually for target molecules using ChemAIRS.
• Access to a library of more than 2 million available building blocks to draw from during synthesis planning.
• As of 2024, Chemical.AI has surpassed 40+ local (on-premise) installations, ensuring data security and seamless AI adoption within customer environments.
• The Automated Intelligence Laboratory (ChemAILAB®), launched in 2021 in select markets, integrates AI and robotics for high-throughput synthesis automation.

Key Milestones and Growth

• 2018: Chemical.AI is founded, pioneering AI-powered retrosynthesis.
• 2021: ChemAILAB® is launched, combining AI with robotic automation for high-throughput synthesis.
• 2022: ChemAIRS® is expanded with the introduction of synthesizability assessment (SA Score) and impurity prediction capabilities.
• 2023: The platform surpasses 300,000 synthetic routes generated annually, serving 100+ pharma, biotech, and CRO partners worldwide.
• 2024: Local deployments exceed 40+ installations, reinforcing the company's commitment to data security and enterprise-grade AI adoption.

Customer Validation

• A VP of Medicinal Chemistry at WuXi AppTec highlighted ChemAIRS's ability to provide diverse synthetic routes and new synthesis strategies, including tools to identify route challenges and check starting material availability.
• Dr. Gang Chen of Mesentech Inc. described ChemAIRS as analogous to having a chemist with decades of experience on the team, noting that the retrosynthesis module examines synthesis from multiple angles and provides chemically plausible, reference-backed reactions.
• Robert Kiss, CEO of Mcule, noted that collaborating with Chemical.AI enables the use of advanced AI and machine learning technologies to enhance synthesis planning.
• Professor Xing Yi Ling of NTU Singapore reported that AI-powered synthesis and impurity prediction have freed scientists to focus more on creative problem-solving and new research possibilities.

Chemical.AI continues to redefine how chemists plan, execute, and optimize synthesis across pharma, biotech, and academic research, accelerating retrosynthetic analysis, enhancing process chemistry, and unlocking new possibilities in molecular innovation.

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Software attributed to Chemical.AI

• ChemAIRSView
• RetrosynthesisView
• Impurity PredictionView
• Process ChemistryView
• SA ScoreView
• Condition OptimizationView
• Forward SynthesisView
• Bayesian OptimizationView

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