Skip to content
#

pdbbind

Star

Here are 2 public repositories matching this topic...

Language:All
Filter by language
All 2 Jupyter Notebook 1 Python 1

en970 / Equ-GNN

Star 0

E(3)-equivariant GNNs for protein-ligand binding-affinity prediction (EGNN + e3nn tensor-product), with a machine-precision invariance test suite.

bioinformaticsdeep-learningcheminformaticsstructural-biologyprotein-structurecomputational-biologypytorchdrug-discoverymessage-passinggeometric-deep-learninggraph-neural-networkspytorch-geometricbinding-affinityprotein-ligandegnne3nnequivariant-neural-networksse3-equivariancemolecular-machine-learningpdbbind
  • Updated Jul 16, 2026
  • Python

elainejpai-14 / Protein-Ligand-Binding-Affinity-Prediction

Star 0

A comparative and ablation study exploring different models for protein-ligand binding affinity prediction. The model categories studied in this project include traditional machine learning, graph neural networks, and structural deep learning models.

machine-learningbioinformaticscheminformaticsprotein-data-bankrdkittransfer-learninguniprotbindingdb3d-cnnprotein-ligand-binding-affinitymultimodal-learninggraph-attention-networksgraph-neural-networkspytorch-geometricmolecular-graphsplipcomputational-drug-discoveryrcsb-pdbpdbbindstructural-deep-learning
  • Updated Jul 18, 2026
  • Jupyter Notebook

Improve this page

Add a description, image, and links to the pdbbind topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the pdbbind topic, visit your repo's landing page and select "manage topics."

Learn more