RISK-HUNT3R first-year General Assembly & Best Poster Award

12.07.2022

The meeting of the RISK-HUNT3R General Assembly in Egmond aan Zee was not only a perfect opportunity for human and scientific exchange for our colleagues who visited the very beautiful place on the North Sea coast north of Amsterdam. In addition, our new colleague Sergey also received the award for the best poster! Congratulations!

Poster Abstract - Sergey Sosnin & Gerhard Ecker

Analysis of the applicability domain and a model uncertainty plays a crucial role in reliable QSAR modeling. We present a method and tool for visually analyzing a model’s uncertainty on the chemical space of the model.

Our tool utilizes the parametric t-SNE model, which was pretrained on the entire ChEMBL database, to visualize large databases of organic compounds based on compounds’ structural similarity. We demonstrate that this method can have several promising applications: investigation of the applicability domains of QSAR models, search for activity cliffs, and outliers detection.

Gerhard & Sergey

Julia & Gerhard & Elisa Sophia

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