Dockingthon – Molecular Docking Workshop and Competition

Overview

On June 8th, 2025, our team at IISER Berhampur hosted Dockingthon—a molecular docking workshop and competition that brought together students, early researchers, and enthusiasts across biology, chemistry, and computational sciences. Conceived as part of our outreach and capacity-building initiatives, Dockingthon combined the dual spirit of learning and competition. It aimed not just to introduce modern drug discovery tools, but also to instill confidence in applying these tools through a real-time challenge.
The event unfolded in two phases: a hands-on workshop held on June 8th, and a competitive docking challenge spanning June 9th to June 12th. Across these days, participants immersed themselves in computational biology, learned how ligands interact with proteins, practiced with widely used software like AutoDock and PyRx, and finally, tested their skills in a rigorous challenge where binding affinities and docking poses determined the winners.

Objectives

Dockingthon was built on three key objectives. First, to equip students with practical knowledge of molecular docking techniques, ensuring they gained not just theory but real, transferable skills. Second, to foster interest in bioinformatics and drug discovery, opening a window to interdisciplinary research areas that often remain inaccessible to undergraduates. And third, to provide a competitive yet collaborative platform, where participants could apply their newly acquired knowledge to solve challenges under time-bound conditions.
These objectives framed every element of the event, from the tutorial slides to the datasets curated for docking. For us, success was not measured only by docking scores, but also by the confidence participants carried home in navigating computational tools that shape modern bioscience research.

Structure of the Event

Dockingthon unfolded in two parts, each reinforcing the other: a workshop designed to lay the foundation, and a competition to cement that knowledge through application.
The first day—June 8th—was fully dedicated to the workshop, where participants were introduced to protein-ligand docking, the logic behind scoring functions, and the stepwise pipeline used in drug discovery. This set the stage for the following four days, when the competitive phase tested their ability to think critically, troubleshoot in real time, and work under deadlines.

Participants and Engagement

The workshop attracted a diverse pool of participants, with over [insert number] students representing biotechnology, chemistry, computer science, and related disciplines. This diversity was one of Dockingthon’s strengths: computational chemistry enthusiasts exchanged ideas with wet-lab biologists, and computer science students applied algorithmic thinking to biological challenges.
Many students were encountering molecular docking for the first time, while others had prior familiarity. This mix created a peer-learning environment where questions, discussions, and quick demos became part of the culture. The inclusivity extended to our choice of language and explanations, as we carefully broke down technical jargon and supported participants through step-by-step instructions.

Outcomes

Dockingthon left behind tangible and intangible outcomes alike. Participants gained hands-on training in AutoDock and PyRx, learning how to prepare ligands, configure docking runs, and interpret results with a critical lens. The competition added another layer, as time-bound submissions required efficiency, clarity, and teamwork.
Several participants reported that Dockingthon was their first real exposure to computer-aided drug discovery (CADD). For them, it created a pathway into bioinformatics and showed how computational tools directly intersect with biology and chemistry. For others, the competition solidified concepts learned earlier in classrooms or internships.
Top-performing teams received certificates and special recognition, but every participant left with both a credential and, more importantly, a boost in technical confidence.

Broader Impact

Beyond immediate outcomes, Dockingthon contributed to a wider vision. By equipping students with computational biology skills, it directly addressed SDG-4 Target-33⤴︎, which emphasizes equal access to affordable technical and vocational education. This alignment was not incidental but intentional—we designed Dockingthon as a democratized learning experience, keeping costs minimal and ensuring resources were accessible.
Equally important was the creation of a community of practice. Participants did not just attend a one-off workshop; they became part of a network of peers interested in bioinformatics, synthetic biology, and drug discovery. The conversations and collaborations that began in Dockingthon will outlast the event itself, feeding into future research and team initiatives.

Reflections

Dockingthon was more than a workshop and competition—it was a proof of concept for how student-led initiatives can create meaningful educational opportunities. By blending technical rigor with accessible pedagogy, we made computational drug discovery approachable to undergraduates who otherwise might have felt excluded from this field.
For our team, Dockingthon was also an experiment in outreach. It tested our ability to translate research skills into a structured learning event and to scale that experience across participants from multiple disciplines. The positive reception validated that such interventions are both necessary and impactful.

Looking Forward

The success of Dockingthon inspires us to imagine larger editions in the future, with more datasets, greater cross-disciplinary participation, and possibly inter-institutional collaborations. As computational biology becomes central to biotechnology and medicine, creating accessible entry points will remain essential.
For us, Dockingthon was not a standalone outreach event, but part of a larger arc connecting education, inclusivity, and technical skill development. By aligning with education and humanpractices, we continue to see Dockingthon as both a milestone and a foundation—evidence that when communities learn together, they grow stronger.