GraphscoreDTA: optimized graph neural network for protein-ligand binding affinity prediction.
Journal:
Bioinformatics (Oxford, England)
Published Date:
Jun 1, 2023
Abstract
MOTIVATION: Computational approaches for identifying the protein-ligand binding affinity can greatly facilitate drug discovery and development. At present, many deep learning-based models are proposed to predict the protein-ligand binding affinity and achieve significant performance improvement. However, protein-ligand binding affinity prediction still has fundamental challenges. One challenge is that the mutual information between proteins and ligands is hard to capture. Another challenge is how to find and highlight the important atoms of the ligands and residues of the proteins.