bindingdb

Here are 2 public repositories matching this topic...

Jonahnki / Team4_AI_Drug_Targets_Rare_Diseases

snakemake deep-learning cheminformatics pytorch drug-discovery drug-repurposing bindingdb protein-ligand-interactions rare-diseases cystic-fibrosis protbert chemberta

Updated Dec 15, 2025
Python

cgjuan01 / protein-ligand-binding-affinity-ageing-targets

Star

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

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