GIBAC: A Hybrid AI and Physics Approach for Accurate Intermolecular Kd Calculation

The calculation of intermolecular K'd is a problem in biophysics and structural biology. This article proposes a hybrid approach of AI and physics, referred to as GIBAC, to ensure accurate, precise, and interpretable results.

The space of molecular types and drug modalities is vast, extending beyond proteins and small molecules. This makes a comprehensive physics-based exploration practically impossible. Another reason for the hybrid approach is the availability of various AI algorithms, such as GCN, GNN, GTN, CNN, RNN, and GAN.