Fall ACS Boston

This fall's ACS meeting has been quite a different experience compared to the March ACS. There have been far more sessions dealing with computational drug discovery. In fact, my advisor organized a session on her U01 center, Community Structure-Activity Resource (CSAR), and the presented scoring challenge. It's not one of my projects in the lab, but it was really interesting to listen to some famous scientists in the field discuss what is needed for improving our ability to effectively score protein-ligand complexes. There were several community-wide discussion sessions related to opinions on pKa, changing our use of RMSD, the pressing need for high-quality data from a single source, and the impact of van der Waals on scoring. The work that groups across the country have performed with the CSAR data set will be published in a forthcoming special journal issue.

There were also a series of talks discussing fragment-based drug design, which has sky-rocketed in popularity recently. Fragments as a tool for developing lead compounds have been implemented into NMR, X-ray crystallography, rigid-protein surface mapping, as well as molecular dynamics-based methods. It has been an amazing opportunity for me to observe what other computational chemists regard as the primary challenges in our field, the different viewpoints they hold, and how they intend to solve them. It's also a lot less stressful not to be on the receiving end of that question!