It is our greatest pleasure to announce the winner of the Winter 2024 edition of the Scientific Challenge: the winner is Emine Yekta Yilmaz from Haceteppe and Gazi Universities (Ankara, Turkey) with her project ‘Leveraging AI and Physics-Based Screening for the Identification of sEH Inhibitors’.
Based on standardized compound datasets and 125 sEH crystal structures, the best targets for simulations were selected and pharmacophore models were derived. Using both, a Chemical Space Docking® campaign was then launched. During the individual steps, refinement methods (e.g., cross-docking, AI- and physics-based analyses) were applied to identify the most promising pharmacophore models for screening. In addition to these efforts, MD simulations were also incorporated into the workflow for pose refinement and additional insights.
Taken together, Emina impressed us with the combination of methods to navigate ultra-large combinatorial Chemical Spaces leading to the discovery of a potent drug candidate in a relatively short time. This clear, stepwise progression from data preparation to virtual screening, refinement, and lab validation is what convinced us and earned Emina the scientific award for both project idea and execution.
We wish Emina all the best for her professional and scientific future and look forward to reading more from her in the future!
You can read about her full project and the achieved milestones following this link.