Overview
Autonomous medicinal chemistry comprising synthesis and bioassays for chemical probe development and hit-to-lead for drug discovery
Vision
Drug discovery is essential for advancing medical care and addressing unmet clinical needs. However, many drug candidates fail to reach the market due to challenges such as insufficient efficacy, safety concerns, or difficulties in clinical trial design and execution. Those that succeed require investments on the order of billions of dollars and more than a decade of research and development before regulatory approval is achieved.
Our Medicinal Chemistry self-driving lab accelerates the early stages of the drug discovery process by integrating experimental automation with artificial intelligence. The lab iteratively designs, synthesizes, and tests small-molecule protein binders to optimize target affinity and selectivity. Compounds are designed and synthesized automatically in parallel and evaluated for protein binding directly from crude reaction mixtures, eliminating the need for time-consuming purification steps. This approach enables the rapid generation of high-quality, actionable datasets that continuously retrain and improve AI models. By tightly coupling automated experimentation with data-driven learning, the SDL shortens design–make–test cycles and increases the efficiency of developing promising leads for future medicines.
Application areas
Below is a selection of this lab's application areas. Don't see what you're looking for? Reach out to learn more.
Project highlights
Developing AI and ML tools for proposing the next generation of medicines that minimize reliance on human intuition while simplifying the synthesis of candidate molecules
Developing hit to lead optimization campaigns for small molecule protein binders for direct to biology assays to eliminate time consuming compound purification steps
Automated parallel screening campaigns of small molecule libraries against panels of related proteins to provide accelerated early data collection that can inform AI models and eliminate unpromising molecules early on
Meet our team
Select equipement
Organic synthesis and analysis platform for using a Tecan 780 liquid handler and Waters Acquity LC-MS system with robotic integration
A custom-built rotating plate hotel, capable of storing up to 80 standard microplates in a single workflow
Automated plating, preparation and characterization of protein affinity estimation using OpenTrons liquid handler, KingFisher Presto and Vanquish-Exploris LC/MS system
Automated Thermal cycler (Quantstudio 7 Pro) based differential scanning fluorimetry and multi-mode plate reader (Synergy Neo2) based assays for secondary confirmation of protein binders
A central robotic arm (KX-2) mounted on a linear rail and equipped with a barcode reader accesses all instruments for implementation of fully automated workflows