The results showed the importance of properties related to nitrogen-containing functional groups (SHAP value of PubchemFP656 is -0.29) and aromatic rings (SHAP value of PubchemFP12 is -0.16). As a result, we explained the effect of the molecular fingerprints on the models and the impact on possible drugs that can be developed for FA with artificial intelligence (XAI), which can be explained through SHAP (Shapley Additive Explanations) values. Model scripts and fingerprinting methods are also available at https://github.com/tissueandcells/XAI.
Friday, December 13, 2024
Ignition of Small Molecule Inhibitors in Friedreich's Ataxia with Explainable Artificial Intelligence
Kübra Kirboğa, K., Küçüksille, E., & Kose, U. (2023). Ignition of Small Molecule Inhibitors in Friedreich's Ataxia with Explainable Artificial Intelligence. BRAIN. Broad Research In Artificial Intelligence And Neuroscience, 14(3), 287-313. Retrieved from https://brain.edusoft.ro/index.php/brain/article/view/1427
