2023 NIH NCATS ASPIRE Summit on Artificial Intelligence and Automation of Chemical and Biological Systems to Accelerate Drug Discovery

2023-12-12

Purdue hosted a National Institutes of Health, National Center for Advancing Translational Sciences (NCATS) ASPIRE summit on Artificial Intelligence and Automation of Chemical and Biological Systems to Accelerate Drug Discovery on December 11-12.

Several personnel from NCATS leadership, scientists, and staff, along with academic and Industry partners engaged with the ASPIRE program toured our facilities in Discovery Park.

The group visited the Drug Discovery Building where Gaurav Chopra demonstrated how his research group is developing physical AI-infrastructures and integrating large-language models as AI agents to automate chemical and biological laboratories.

“We have developed a new framework for autonomous objective-driven laboratories where the planning, execution and analysis of experimental and computational models are done by robust AI agents as co-pilots based on digital models of instruments in the laboratories both at NIH and other locations. These laboratories share data, models, execute experimental tasks in a privacy-preserving manner,” explained Chopra, associate professor in the Department of Chemistry who also holds a courtesy appointment in computer science.

In the Hall for Discovery and Learning Research, the group saw a demonstration of the performance of a new high-throughput reaction screening, small scale synthesis and bioassay system in the R. Graham Cooks Lab.

“The system was built with funding from NCATS and is to be transferred to their labs in Washington, D.C. We demonstrated two of the three capabilities, high throughput reaction screening and bioassays. The system uses components from Hamilton (automated liquid handling) and from Waters (mass spectrometer),” explained Cooks, Henry B. Hass Distinguished Professor of Analytical Chemistry.

The visitors also toured the Cryo-EM Facility in Hockmeyer Hall for Structural Biology; the Metabolomics Facility in the Bindley Bioscience Center; and the BIRCK Nanofabrication Facility cleanrooms.

Presentations and seminars in the Drug Discovery Building showed how experiments are planned, performed, executed, and accelerated at different stages of drug discovery both within and securely across organizations and how AI can be used as a co-pilot for scientific discovery.

Established in 2011, NCATS’s mission is to turn research observations into health solutions through translational science – with the goal of providing more treatments for all people more quickly.

The overall goal of ASPIRE (A Specialized Platform for Innovative Research Exploration) is to allow real-time translational science by combining expertise in chemistry, biology, pharmacology, automation and AI/ML to provide a rapid decision-making platform to advance lead molecules to the clinic.

The summit was organized by Chemistry professor Gaurav Chopra who is director of the Merck-Purdue Center.