#
bindingdb
Here are 5 public repositories matching this topic...
Query BindingDB directly from a public S3 mirror with DuckDB, including a ChEMBL cross-reference bridge table.
-
Updated
Aug 31, 2026 - Python
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-learning bioinformatics cheminformatics protein-data-bank rdkit transfer-learning uniprot bindingdb 3d-cnn protein-ligand-binding-affinity multimodal-learning graph-attention-networks graph-neural-networks pytorch-geometric molecular-graphs plip computational-drug-discovery rcsb-pdb pdbbind structural-deep-learning
-
Updated
Jul 18, 2026 - Jupyter Notebook
snakemake deep-learning cheminformatics pytorch drug-discovery drug-repurposing bindingdb protein-ligand-interactions rare-diseases cystic-fibrosis protbert chemberta
-
Updated
Dec 15, 2025 - Python
Leakage-aware ML pipeline predicting protein-ligand binding affinity for ageing-nominated targets: ChEMBL + BindingDB harmonisation, scaffold/cluster/temporal splits, explicit leakage audit, and conformal uncertainty.
benchmarking machine-learning cheminformatics drug-discovery rdkit uncertainty-quantification bindingdb model-evaluation chembl conformal-prediction data-leakage binding-affinity
-
Updated
Jun 24, 2026 - Python
Add this topic to your repo
To associate your repository with the bindingdb topic, visit your repo's landing page and select "manage topics."