Atomic-Level Binding Affinity Estimation via Physics-Informed Neural Networks: AI-Enhanced Computational Methods for Protein-Ligand Interaction Prediction
Keywords:
atomic-level binding affinity estimation, physics-informed neural networks, ai-enhanced computational methods, protein-ligand interaction prediction, machine learningAbstract
Predicting the binding affinity, preferred orientation, and stereochemistry of the complex between a protein receptor and a small-molecule ligand is a critical step in structure-driven drug discovery and development. Traditionally, this has been achieved using computational methods that explicitly treat the electronic structure of the atoms in the model. A variety of challenges have been encountered in the process.Downloads
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