On January 8th and 9th, 2025, Rin Sugawara, a fifth-year undergraduate student in our Toxicology Lab, won the Best Presentation Award at the 7th Medicinal Toxicity Mechanism Symposium held at the Shizuoka Convention Arts Center (Granship) in Shizuoka.

The award-winning presentation was titled "Development of an In Silico Evaluation Method for Chemical Binding Proteins via Comprehensive Molecular Docking Simulations."

Chemicals, including pharmaceuticals and toxins, bind to nucleic acids and proteins within the body to exhibit their therapeutic or toxic effects. However, evaluating which proteins in the body these chemicals bind to has been challenging, as humans possess over 20,000 types of proteins.

This research project utilized AlphaFold2, an AI technology that won the Nobel Prize in Chemistry in 2024, to predict the structures of nearly all human proteins. By comprehensively calculating the binding affinity of a target chemical with all proteins using molecular docking simulations, this method predicts target proteins on a computer.

This approach is expected to lead to the discovery of binding target proteins for a wide range of chemicals and attracted attention from researchers at many pharmaceutical companies during the symposium.

Kitasato University School of Veterinary Medicine News Article: https://www.kitasato-u.ac.jp/vmas/news/iyakudokuken-7th-award

Research Introduction Page: https://kitasatoxlab.jp/research/detail/585

Repository for this simulation method: https://github.com/toxtoxcat/reAlldock