Cheminformatics Resources of U.S. Governmental Organizations 2026 Workshop
by FDA Modeling and Simulation Working Group, Chemical Informatics and Modeling Interest Group
The Cheminformatics Resources of U.S. Governmental Organizations 2026 Workshop is a collaborative event organized by the FDA's Chemical Informatics and Modeling Interest Group, in partnership with several U.S. government agencies. This workshop aims to enhance communication and collaboration among organizations that develop and maintain databases, data standards, datasets, scientific approaches, and computational resources related to chemical structures and properties of molecules and materials.
Key topics include the application of cheminformatics to support analytical chemistry, focusing on integrating cheminformatics into analytical workflows and developing machine learning models for chemical analysis. Another session addresses the cloudization of cheminformatics and data sharing, discussing the adoption of data standards, improving data sharing through chemical-based datasets, and enhancing data access via government cloud resources. Additionally, the workshop explores applications of AI and machine learning in cheminformatics research, covering predictive modeling, the role of large language models in chemical information extraction, and regulatory perspectives in government-industry collaboration.
The workshop is scheduled for January 5-7, 2026, from 9:00 a.m. to 4:30 p.m. ET each day, at the FDA White Oak Campus in Silver Spring, Maryland, with virtual attendance options available. Registration is required and limited to government employees and contractors. Attendees will have opportunities to engage with experts from various governmental organizations, participate in panel discussions, and gain practical insights into incorporating cheminformatics tools into their research and analysis workflows.
This workshop is ideal for professionals involved in cheminformatics, analytical chemistry, data management, and regulatory science within U.S. government agencies. Participants will benefit from in-depth discussions on current challenges and advancements in the field, fostering interdisciplinary collaboration and enhancing the utility of cheminformatics resources in governmental research and regulatory processes.
Speakers(14)
Dr. Alexey Zakharov
NIH at NIH
Dr. Alexey Zakharov discusses AI-driven drug discovery, bridging medicinal chemistry and machine learning.
Dr. Debsindhu Bhowmik
ORNL at Oak Ridge National Laboratory
Dr. Debsindhu Bhowmik presents on GEMMINI, a generative AI platform for custom molecular design, validation, and discovery.
Dr. Evan Bolton
NIH/NCBI at NIH
Dr. Evan Bolton from the National Center for Biotechnology Information co-chairs sessions on enhancing the utility of open chemistry data.
Dr. Ewy Mathé
NIH/NCATS at NIH
Dr. Ewy Mathé from the National Center for Advancing Translational Sciences co-chairs sessions on cloudization of cheminformatics and data sharing.
Dr. Huixiao Hong
FDA/NCTR at FDA
Dr. Huixiao Hong is affiliated with the FDA's National Center for Toxicological Research, delivering welcome addresses and presentations on machine learning applications in cheminformatics.
Dr. Kamel Mansouri
NIH at NIH
Dr. Kamel Mansouri from the National Institutes of Health presents on democratizing computational toxicology tools with automated workflows.
Dr. Karen E. Butler
FDA/HFP at FDA
Dr. Karen E. Butler from the FDA's Human Foods Program co-chairs sessions focusing on integrating cheminformatics into analytical chemistry workflows.
Dr. Michael Santillo
FDA at FDA
Dr. Michael Santillo presents on combining in silico and in vitro toxicological data for profiling chemicals in foods and dietary supplements.
Dr. Raul E. Cachau
NIH at NIH
Dr. Raul E. Cachau presents on AI as a molecular translator, bridging chemical space, biological function, and drug discovery.
Dr. Ruili Huang
NIH at NIH
Dr. Ruili Huang discusses the application of Tox21 data in machine learning models for chemical safety assessment.
Dr. Samir Lababidi
FDA/ODT at FDA
Dr. Samir Lababidi is part of the FDA's Office of Digital Transformation, introducing AI/ML concepts and moderating sessions at the workshop.
Dr. Tytus Mak
NIST/MSDC at NIST
Dr. Tytus Mak from the National Institute of Standards and Technology's Mass Spectrometry Data Center co-chairs sessions on analytical chemistry applications.
Dr. Yitong Liu
FDA at FDA
Dr. Yitong Liu discusses the integration of computational models to predict botanical phytochemical constituent clearance routes.
Dr. Yulia Borodina
FDA/OC at FDA
Dr. Yulia Borodina is a member of the FDA's Office of the Commissioner, providing opening remarks and session introductions at the workshop.
Event Details
- Date
- January 5-7, 2026
- 3 days
- Location
- 🇺🇸 Silver Spring, United States
- FDA White Oak Campus: The Great Room
- Pricing
- Free
- Audience
- Government employees and contractors involved in cheminformatics, analytical chemistry, data management, and regulatory science.