Discovering the world of computational drug discovery – a blogpost by ESR6 Sigrid Pedersen

In October 2023, I had the wonderful opportunity to complete a two-month secondment at the CAMD (Computer Assisted Drug Design) lab in Urbino, Italy, under the supervision of Prof Giovanni Bottegoni. As a purely experimental biochemist, this was my first foray into an actual computational lab and I found the experience very enlightening. Of course, I had had previous introductions to computational methods and case studies from some of my Biochemistry courses, as well as from presentations at various conferences, and not the least from my fellow ESRs hailing from the computational side of the allostery field. However, in this case, I found the adage “experience is the best teacher” to be true. My hands-on use of tools such as Schrödinger and VMD showed me in a concrete way what it must be like to be a computational scientist, and I now have a better understanding of the typical workflow, as well as of the stakes of such work, including the balance between making faster versus more detailed simulations. Additionally, although my own training focused on proteins I was already familiar with from my experimental projects (the melanocortin receptors), several of my colleagues in Urbino were starting various new projects on completely different targets. This contrasts greatly with how experimental labs usually function with the focus remaining largely on related and/or functionally similar proteins across most projects. Despite this, at the CAMD lab, we could still help each other out, which fostered a real sense of camaraderie and a greater understanding of each other’s goals. I believe, now more than ever, that the future of science, and drug discovery in particular, truly relies on, not just one or the other, but the symbiosis of both computational and experimental methods. Thus, it is crucial to understand the possibilities as well as the limits of both, in order to lead to optimal collaborations.

Finally, I would like to highlight the backdrop of my journey into the computational world: the gorgeous city of Urbino, relatively unknown internationally, but a marvel of Renaissance arts and architecture, as anyone attending the recent ALLODD conference there surely noticed. I was happy to return once more and have the chance to say a quick hello to my former colleagues at the CAMD lab.