Cheminformatics Resources of U.S. Governmental Organizations 2025 Workshop November 5 - 7, 2025

Workshop | Mixed

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• Date: November 5 - 7, 2025
• Day1: Wed, Nov 05 9:00 a.m. - 04:30 p.m. ET
• Day2: Thu, Nov 06 9:00 a.m. - 04:30 p.m. ET
• Day3: Fri, Nov 07 9:00 a.m. - 04:30 p.m. ET
• Location: White Oak Campus: The Great Room; FDA Headquarters; 10903 New Hampshire Avenue; Bldg. 31, Great Room Conference Center; Silver Spring, MD 20993-0002; United States

Organizers: 

FDA Modeling and Simulation Working Group, Chemical Informatics and Modeling Interest Group 

Co-organizers: 

• National Institute of Standards and Technology (NIST), Mass Spectrometry Data Center (MSDC) 
• Food and Drug Administration (FDA), Human Foods Program (HFP)
• National Institutes of Health (NIH), National Center for Advancing Translational Sciences (NCATS)
• National Institutes of Health (NIH), National Center for Biotechnology Information (NCBI)
• Food and Drug Administration (FDA), Office of the Commissioner (OC), Office of Digital Transformation (ODT), Office of Data, Analytics, and Research (ODAR)
• Food and Drug Administration (FDA), Office of the Commissioner (OC), National Center for Toxicological Research (NCTR), Division of Bioinformatics and Biostatistics

Location: 

FDA White Oak Campus (Great Room) and Virtual 

Registration: 

Registration is required and limited to Government employees/contractors. Please register to attend the workshop here.

About the Workshop:

FDA’s Chemical Informatics and Modeling Interest Group is hosting a workshop for Government-funded organizations on November 5-7, from 9:00 a.m.–4:30 p.m. ET.

The purpose of the Cheminformatics Resources of U.S. Governmental Organizations 2025 Workshop is to enhance communication and collaboration between the U.S. Government-funded organizations that create and maintain databases, data standards, datasets, scientific approaches and computational resources dealing with chemical structures and properties of molecules and materials.

Session: Application of Cheminformatics to Support Analytical Chemistry 

Session chairs: Dr. Tytus Mak (NIST/MSDC), Dr. Karen E. Butler (FDA/HFP)

This session will focus on integrating cheminformatics into analytical chemistry workflows and creating a dialog for governmental regulatory stakeholders that are implementing qualification and acceptance guidelines. Topics of discussion will include the use of cheminformatics to develop machine learning models for chemical analysis (e.g., nuclear magnetic resonance data, retention time prediction, method amenability, mass spectrometry fragmentation), the design and optimization of chromatographic separations, and the integration of cheminformatics/chemometric tools (including the use of large chemical databases) as a part of the regulatory development process for governmental stakeholders. Attendees will gain a deeper understanding of the potential benefits and challenges of using cheminformatics to support analytical chemistry and will leave with practical insights for incorporating these tools into their own research and analysis workflows. 

Session: Cloudization of Cheminformatics and Data Sharing

Session chairs: Dr. Ewy Mathé (NIH/NCATS), Dr. Evan Bolton (NIH/NCBI)

This session will cover topics that are specific to enhancing the utility, usability, and use of open chemistry data through high-tech sharing approaches and analytics. Topics will include 1) adoption, implementation, and interoperability of data standards; 2) improving data sharing and analytics through adoption of chemical-based data sets embedded within search engines and software; 3) enhancing data access through development and use of government cloud resources.  Current open GOV-based resources, their implementation and future development plans will also be discussed.

Session: Applications of AI/ML in Cheminformatics Research

Session chairs: Dr. Samir Lababidi (FDA/OC/ODT/ODAR), Dr. Huixiao Hong (FDA/OC/NCTR/DBB)

The session will serve as a platform for fostering interdisciplinary collaboration, identifying key challenges, and defining future directions for leveraging AI/ML to accelerate scientific discovery, enhance model interpretability, and improve the reliability of cheminformatics research to assist regulatory decision-making in US government organizations. Multiple topics in cheminformatics will be covered including predictive modeling, exploring the role of large language models in chemical information extraction, regulatory perspectives in government-industry collaboration, and security in a regulatory environment.

Event Materials:

To be posted.