A. Çelebi

Targeting BCL‑2 through Deep Learning-Based Drug Repurposing: A Multimodal Approach Combining Diffusion-Based Generative Modeling, Neural Relational Inference, and In Vitro Validation

A multimodal BCL-2 repurposing workflow built with diffusion-based generative modeling for ligand-specific complex generation and an extended neural relational inference (NRI) framework for trajectory-level interaction analysis is presented, establishing a strategy that couples generative complex prediction with graph-based dynamic inference for structure-guided drug repurposing.