MPNN-CWExplainer: An enhanced deep learning framework for HIV drug bioactivity prediction with class-weighted loss and explainability.

Aims: Human Immunodeficiency Virus (HIV) remains a critical global health concern due to its impact on the immune system and its progression to Acquired Immunodeficiency Syndrome (AIDS) if untreated. While antiretroviral therapy has advanced significantly, challenges such as drug resistance, adverse effects, and viral mutation necessitate the development of novel therapeutic strategies. This study aims to improve HIV bioactivity prediction and provide interpretable insights into molecular determinants influencing bioactivity.