T-H Nguyen-Vo, L. Bui, T. T. T. Do, S. Rahardja, and B. P. Nguyen∗
Nephrotoxicity is a severe condition characterized by kidney damage resulting from exposure to harmful substances such as drugs, diagnostic agents, chemicals, or environmental toxins. The potential for nephrotoxicity in drug molecules remains significant, often leading to severe consequences for patients. Despite existing computational methods for identifying nephrotoxic molecules, these approaches fail to provide stable and reliable performance due to biased modeling (e.g., small sample sizes, imbalanced classes, and data leakage).
Our findings indicated that all implemented models achieved satisfactory performance. Our dataset could serve as a valuable resource for developing more advanced prediction methods in the future.
Source code is now available upon request. Source code will then be available for download after this study is published.