Blog
ChemAIRS® vs SYNTHIA®
Compare ChemAIRS® and SYNTHIA® for retrosynthesis: rule-based vs machine learning approaches, use cases by role, and how to choose the right fit.
ChemAIRS® vs Reaxys® vs SYNTHIA®
Compare ChemAIRS®, Reaxys®, and SYNTHIA® for computer-aided synthesis planning: what each tool does, where they overlap, and how to choose.
Oveporexton (TAK-861): A First-in-Class Orexin Agonist for Narcolepsy Type 1 and Its ChemAIRS® Retrosynthesis
Retrosynthetic analysis of oveporexton (TAK-861), the first-in-class OX2R agonist for narcolepsy type 1, now under FDA Priority Review, planned with ChemAIRS®.
Synthesis of Vepdegestrant (ARV-471): ChemAIRS® Route Design for the First Approved PROTAC
Synthesis of vepdegestrant (ARV-471): ChemAIRS® retrosynthetic analysis of the first FDA-approved PROTAC degrader for ESR1-mutated breast cancer.
Synthesis of Daraxonrasib (RMC-6236): ChemAIRS® Retrosynthetic Analysis Behind the FDA-Accepted RAS(ON) Inhibitor
Synthesis of daraxonrasib (RMC-6236): ChemAIRS® proposes discovery and process routes for the RAS(ON) inhibitor now under FDA review.
ChemAIRS®-Proposed Synthesis of Zidesamtinib (NVL-520), the Newly Approved TRK-Sparing ROS1 Inhibitor
ChemAIRS-proposed synthesis of zidesamtinib (NVL-520): two routes to the macrocyclic ROS1 inhibitor just approved for previously treated ROS1+ NSCLC.
ChemAIRS®-Proposed Synthesis of Sonrotoclax (BGB-11417): From Nine Steps to Four, With Late-Stage Head Group Installation
ChemAIRS® generated a route to sonrotoclax (BGB-11417) that cuts the disclosed synthesis from nine steps to four, by installing the P2 head group last instead of carrying it through the whole sequence.
Room-Temperature Phosphorescence in Amorphous Films - and How to Actually Make It
Synthesis planning is often the gap between a promising material and one that can actually be made. We used pDTTCz - a novel carbazole-triazine room-temperature phosphorescent emitter with no synthesis precedent in the literature - as a test case for ChemAIRS. This is what came back.
8 Mainstream Synthetic Accessibility Prediction Models: A Technical Comparison
We compared 8 mainstream synthetic accessibility scoring models against real synthesis step counts from 1.5M+ drug-like molecules - here is what we found, including the limitations of our own model.
Anticipating the Unexpected: How ChemAIRS Turns Impurity Surprises into a Thing of the Past
Unexpected impurities don't just slow you down — they're a business risk. See how ChemAIRS Impurity Prediction identifies process impurities before you run a single reaction, with real-world case studies from the synthesis of fostemsavir and vismodegib.
Exploring Synthetic Pathways for Deep-Blue OLED Emitters Using ChemAIRS
Deep-blue OLED emitters remain one of the most difficult materials to optimize due to efficiency roll-off, exciton loss, and limited device lifetime. In this post, we explore how regional isomerization of a rigid PIP (phenanthroimidazo[1,2-f]phenanthridine) core enables precise control of excited-state dynamics in high-performance deep-blue OLED materials. Using ChemAIRS retrosynthesis, we further examine how molecular design choices translate into multiple viable synthetic pathways, bridging excited-state engineering with practical synthesis planning for next-generation OLED emitters.
Corteva’s New Insecticide Receives ISO Name: A New Member Joins the Agrochemical Industry
Fentiazoluron, Corteva’s new insecticide, has received its ISO provisional common name - an important step toward global registration and commercialization in key agricultural markets including North America, Europe, and Asia. This article explains why new, selective insecticides are needed, how modern agrochemical design addresses resistance and regulation, and how AI-assisted retrosynthesis with ChemAIRS enables flexible, scalable synthesis planning for real-world agrochemical R&D.
Empowering Radical Cross-Coupling Chemistry through AI-Driven Retrosynthesis and Real-World Validation.
This article explores how radical cross-coupling chemistry and AI-driven retrosynthesis are converging to reshape modern synthesis. By examining case studies from Baran-lab RCC methods and evaluating ChemAIRS® route-planning performance, we show how AI is increasingly capable of recognizing, ranking, and proposing radical disconnections with expert-level intuition. Combined with new hydrazide-based redox-free RCC protocols and commercially available sulfonyl hydrazides, this integration is transforming radical chemistry from a specialized technique into a practical, accessible tool for medicinal chemists.
Integrating Human Insight with AI: Retrosynthetic Exploration of Surzetoclax (ABBV-453)
Using ChemAIRS, we explored synthetic pathways to AbbVie’s Surzetoclax (ABBV-453), a highly complex, next-generation BCL-2 inhibitor weighing nearly 1000 Da with multiple fused tricyclic and macrocyclic rings. In High-Risk Retrosynthesis mode, ChemAIRS showcased its ability to navigate this molecular complexity. Guided by human insight, the AI-driven retrosynthesis platform delivered a streamlined, convergent, and experimentally executable synthesis, highlighting the power of human-AI collaboration in modern drug discovery.
Human–AI Synergy in Retrosynthetic Analysis and Route Optimization of Balinatunfib
Discover how AI-driven retrosynthesis and human expertise converge in the development of Balinatunfib (SAR-441566), a first-in-class small-molecule TNF-α inhibitor. Learn about its unique allosteric mechanism, clinical progress, and how ChemAIRS revolutionizes route optimization, enabling cost-effective and scalable synthesis in modern drug discovery.
Bridging Biology and Chemistry: BCL6, BMS-986458, and AI-Predicted Routes to Scalable Degraders
This blog explores the role of BCL6 as a central lymphoma driver and the clinical progress of Bristol Myers Squibb’s oral degrader BMS-986458. It also discusses AI-driven retrosynthesis tools like ChemAIRS, which propose palladium-free, scalable synthetic routes to overcome key challenges in PROTAC development.
Expanding the Therapeutic Toolbox: New Modalities for Modern Drug Hunters
This article reframes drug discovery around a central strategic question: not simply ‘Can we inhibit this target?’ but ‘What’s the optimal way to modulate this biology for the right patient?’ Through a case study on dabrafenib’s paradoxical MAPK activation, it shows why conventional inhibition can fail and how next-generation BRAF inhibitors and targeted protein degraders avoid those pitfalls.
It then zooms out to map the full range of modern modalities, from antibodies and RNA therapeutics to ADCs, PROTACs, molecular glues, and tri-complex inhibitors, and the frameworks that guide their selection based on biology, mechanism, and practical constraints. With examples like Revolution Medicines’ macrocyclic molecular-glue approach to RAS, the piece positions modality choice as a competitive advantage in creating the next generation of precision medicines.
Enabling Retrosynthetic Planning for Radiotheranostics: ChemAIRS-Driven Synthesis of PSMA and NTSR1 Ligands
ChemAIRS is revolutionizing radiotheranostic drug discovery by providing AI-powered retrosynthetic planning for complex radioligands. As PSMA-targeted therapies like Pluvicto™ prove transformative in prostate cancer, overcoming resistance and heterogeneity requires next-generation targets like NTSR1—and scalable synthesis to match.
By combining domain expertise with advanced retrosynthetic algorithms, ChemAIRS accelerates the design of efficient, cost-effective routes for critical precursors. This empowers researchers to rapidly innovate against PSMA-refractory disease and beyond, shortening the path to life-saving radiopharmaceuticals for advanced cancers
ChemAIRS-Driven Route Design for Macrocyclic 3CLpro Inhibitors: Streamlining Access to Promising Anti-Coronavirus Therapeutics_EP22
Macrocyclic inhibitors targeting the 3C-like protease hold immense promise in combating coronaviruses like SARS-CoV-2—yet their intricate synthesis poses a major hurdle. In this case study, we explore how ChemAIRS, an AI-driven retrosynthesis platform, revolutionizes the process by identifying scalable synthetic routes. Demonstrating its capabilities, ChemAIRS successfully mapped efficient pathways for two macrocyclic compounds from Vir Biotechnology’s patent. By integrating domain expertise with advanced cheminformatics, ChemAIRS accelerates route scouting, overcomes synthetic barriers, and drives innovation in drug discovery—proving itself as an indispensable tool for modern medicinal chemistry