- Period of stay: 23 to 27 March 2025
Report
I had the incredible opportunity to attend the Spring 2025 Meeting of the American Chemical Society (ACS) in San Diego, USA, held from March 23rd to 27th. As one of the largest international conferences in the field, the ACS Meeting offered a vibrant environment to learn about the latest developments in computational chemistry, drug discovery, artificial intelligence, and molecular modeling. It was an ideal setting to connect with leading researchers and explore how emerging tools and ideas are shaping the future of scientific discovery.
A key highlight for me was the privilege of delivering my first oral presentation at an international conference. My talk, titled "Binding Affinity Estimation using GRADE", focused on a method for estimating the strength of protein-ligand interactions using machine learning models built around our in-house GRADE descriptor. This approach offers a practical and efficient way to assess binding affinity. Presenting to such a diverse and knowledgeable audience was both exciting and challenging, and the feedback I received was incredibly helpful for refining my ongoing work.
Throughout the conference, I attended numerous sessions that closely aligned with my research interests. Topics ranged from AI-assisted drug discovery and molecular dynamics to fragment-based screening and structure-based design. In particular, talks by researchers such as John Chodera, David Mobley, and Michael Liesen stood out for their insights into current challenges and innovations in computational modeling.
I also discovered several tools and datasets that I plan to explore further, including LaDyBUGS, HiQBind, and ForceGen. These resources appear highly relevant to my work and may help improve the accuracy and reproducibility of my analyses.
Beyond the scientific content, the conference provided an excellent space for networking. I had the chance to meet other PhD students, postdocs, and established researchers from around the world—many of whom are working on similar challenges. These conversations sometimes extended beyond the lecture halls and offered fresh perspectives—and, with some luck, potential future collaborations.
Being in San Diego was a wonderful experience in itself. Having the chance to visit the United States again after 14 years added a special dimension to the trip. The city’s relaxed coastal atmosphere, sunny weather, and welcoming people made attending the meeting even more enjoyable.
Overall, this was an inspiring and enriching experience. I gained valuable insights, received constructive feedback on my research, and returned with a clearer view of where the field is headed. I am sincerely grateful to the Doctoral School of Pharmaceutical, Nutritional and Sports Sciences for financially supporting my participation, and I look forward to applying what I’ve learned as I continue my PhD journey.
