Innovations from the 245th ACS National Meeting
In April 2013, the global chemistry community descended upon New Orleans for a vibrant exchange of ideas where nearly 12,000 papers were presented to thousands of chemists from academia, industry, and government agencies 1 .
In April 2013, the global chemistry community descended upon New Orleans for the 245th American Chemical Society National Meeting & Exposition. This wasn't just another scientific conference—it was a vibrant exchange of ideas where nearly 12,000 papers were presented to thousands of chemists from academia, industry, and government agencies 1 .
Under the theme "Chemistry of Energy & Food," researchers explored critical intersections between chemical science and pressing global challenges, from sustainable energy solutions to feeding a growing population 1 . The meeting offered a preview of technologies that would shape the coming decade, making it a landmark event in the chemical sciences.
Researchers presented innovative solutions for sustainable energy production, storage, and distribution to address global energy challenges.
Chemical approaches to improving agricultural productivity, food safety, and nutrition were highlighted throughout the meeting.
Held at the Ernest N. Morial Convention Center from April 7-11, 2013, the event was staggering in its scope. Attendees could choose among 985 half-day oral sessions and 101 poster sessions that included the popular Sci-Mix, where researchers presented more than 4,500 poster presentations in a lively, interactive format 1 .
| Aspect | Scale |
|---|---|
| Dates | April 7-11, 2013 |
| Location | New Orleans Ernest N. Morial Convention Center |
| Presentations | Nearly 12,000 papers |
| Oral Sessions | 985 half-day sessions |
| Poster Sessions | 101 sessions (including Sci-Mix) |
| Poster Presentations | More than 4,500 |
| Exhibitors | More than 250 companies |
| Technical Divisions | 29 |
Beyond the traditional scientific programming, the meeting featured an exposition with more than 250 companies showcasing the latest instruments, lab equipment, and services across more than 400 booths 1 . The career-focused aspects included a comprehensive ACS Career Fair with on-site and online interviews, one-on-one career assistance, and more than 30 professional development workshops 1 . This combination of cutting-edge science and professional development created a rich ecosystem where innovation thrived alongside career advancement.
The Division of Nuclear Chemistry and Technology organized several compelling symposia, including an Analytical Chemistry in Nuclear Technology session and a dedicated Nuclear Forensics program 2 .
One particularly timely symposium focused on "Radiochemistry and risk assessment of food and water contaminated with radionuclides," addressing ongoing global concerns about environmental radioactivity 2 .
Another session honored the legacy of Michael J. Welch with "Isotope Production—Past, Present, and Future," highlighting how isotopic applications continue to evolve in medicine and research 2 .
One of the most exciting areas of innovation presented at the meeting came from computational chemistry, particularly in the field of drug discovery and optimization.
Researchers from Cresset presented groundbreaking work on scaffold hopping—a computational method for discovering novel chemical structures with similar biological activity to known compounds 3 .
Researcher Tim Cheeseright presented a detailed study using Spark software for scaffold hopping on Sildenafil (the active compound in Viagra) 3 .
| Tool | Function | Application |
|---|---|---|
| Spark | Scaffold hopping | Identifying novel chemical structures with similar biological activity |
| XED Force Field | Molecular modeling | Accurately modeling aromatic species and molecular interactions |
| Blaze | Virtual screening | Rapidly evaluating compound libraries for potential activity |
| StarDrop | Multi-parameter optimization | Balancing multiple compound properties for better drug candidates |
The scaffold hopping process presented for Sildenafil followed a sophisticated computational workflow:
The Sildenafil structure was first described using Cresset's field-based approach, which represents molecules not just by their atoms and bonds, but by their electronic properties and molecular interaction patterns 3 .
The software systematically identified and replaced the central scaffold (core structure) of Sildenafil while preserving the key interaction elements responsible for its biological activity 3 .
Proposed compounds were evaluated and ranked based on their similarity to the original molecule in terms of their field patterns and properties 3 .
This approach allowed researchers to "hop" from known active compounds to novel structural classes, potentially circumventing existing patents and improving drug properties while maintaining therapeutic efficacy.
Another significant presentation came from Simon Krige, who detailed the conversion of Cresset's core alignment technology from Fortran to openCL 3 .
This technical advancement enabled the software to run on both central processing units (CPUs) and graphics processing units (GPUs), resulting in a 45-fold speed increase when running on the latest generation of accelerated devices from Nvidia 3 .
This dramatic performance improvement meant that virtual screening tasks that previously took days could now be completed in hours, potentially accelerating drug discovery timelines significantly.
| Parameter | Performance | Significance |
|---|---|---|
| Method | Spark with XED force field | Comparable results to published Pfizer study |
| Key Innovation | Working in product space | More relevant biological modeling |
| Aromatic Modeling | Excellent with XED force field | Accurate representation of challenging molecular systems |
| Computational Efficiency | High | Practical for drug discovery timelines |
The computational research presented relied on both software innovations and high-quality chemical data. While specific reagents varied by application, several key computational "tools" were essential:
The XED force field was particularly crucial for accurately modeling aromatic systems and molecular interactions, providing superior performance for pharmaceutical compounds 3 .
Carefully curated chemical datasets with known activities were essential for validating virtual screening approaches and validating computational methods 3 .
The migration to openCL programming and use of Nvidia hardware dramatically reduced computation times, making sophisticated virtual screening practical for more research teams 3 .
The 245th ACS National Meeting offered more than just the latest research—it provided a vision for chemistry's future. From computational drug discovery to sustainable energy solutions, the work presented in New Orleans continues to influence scientific directions more than a decade later.
As then-ACS President Marinda Li Wu emphasized in her presidential symposium "Vision 2025: Helping ACS Members Thrive in the Global Chemistry Enterprise," the meeting focused not only on scientific advances but on equipping chemists to address global challenges 1 .
The innovations in computational chemistry alone—from scaffold hopping applications to dramatic speed improvements in virtual screening—have likely influenced numerous drug discovery programs in the years since. The meeting demonstrated how computational approaches were becoming increasingly integrated with experimental chemistry, creating a more powerful, interdisciplinary science capable of addressing both fundamental questions and practical challenges across energy, food, and health.