/tools/Predict-Binding-Affinity-using-GNN
Predict-Binding-Affinity-using-GNN
kthrn22/Predict-Binding-Affinity-using-GNN
summary
This tool predicts the binding affinity of protein-ligand complexes by utilizing Graph Neural Networks. It processes 3D structural data to enhance the accuracy of drug-target interaction predictions, aiding in drug design and discovery.
description
Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and based on the method in "Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks"
topics
binding-affinitydrug-discoverygnns
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