Blog
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.
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.
Utilizing ChemAIRS to Investigate Synthesis Strategies for AZD5462: A Promising RXFP1 Agonist for Heart Failure Treatment_EP12
ChemAIRS accelerated the development of AstraZeneca/Mitsubishi Tanabe’s RXFP1 modulator AZD5462—a relaxin H2 mimetic for heart failure—by predicting synthetic routes, flagging side reactions, and proposing scalable alternatives. Transform your cardiovascular drug discovery with AI-driven retrosynthesis
Leveraging ChemAIRS to Investigate Synthetic Strategies for Tetrahydrobenzoazepine Core of BTK Inhibitor BIIB091_EP13
ChemAIRS, an AI-powered retrosynthesis tool, was employed to explore the synthesis and process development of the tetrahydrobenzoazepine core in BTK inhibitor BIIB091. The software proposed an alternative reductive amination strategy for the final step, diverging from Biogen’s reported biocatalytic transamination approach. Additionally, ChemAIRS optimized conditions for the key ring-forming step and identified potential side reactions that could impact cyclization efficiency, offering valuable insights for reaction optimization.