IEEE

Multiscale Motif-Aware Relation Graph Structure for Drug-Target Binding Affinity Prediction

Abstract: Exploring drug-target binding affinity (DTA) is essential for drug discovery. Numerous works rely on the one-dimensional SMILES representation of drugs for predicting drug-target affinity, ...
IEEE

Machine Learning for Drug Discovery: Predicting Drug-Protein Binding Affinities using Graph Convolutional Networks

Abstract: Determining the potential interactions between ligands and proteins is a crucial first step in developing new drugs. Graph BAR, our novel prediction model, makes accurate guesses about the ...
GitHub

HiPLA: An Efficient Hierarchical Graph Model for Protein–Ligand Binding Affinity Prediction

We proposed a multi-scale learning framework, which combines the local 3D structural features of GIGN with the global topological features of GIN. Through multilevel feature representation, ...
GitHub

Graph Attention Site Prediction (GrASP)

Fetch a PDB file and try GrASP on it in our Colab demo. In each dataset, ready_to_parse_mol2.zip contains the minimal structure files necessary to predict and evaluate binding sites with a general ...