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PDBbind v2020 Refined Dataset
The PDBbind v2020 refined dataset is a widely used training dataset for protein-ligand binding affinity prediction. -
DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction
Accurate prediction of protein-ligand binding energies is a fundamental task in drug discovery workflow, as it directly influences the prioritization and optimization of... -
SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules
This dataset has no description
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Combating small molecule aggregation with machine learning
Biological screens are plagued by false positive hits resulting from aggregation. A bespoke machine-learning tool to confidently and intelligibly flag such entities is disclosed. -
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Sc...
Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery.... -
Protease dataset
A dataset of protease dataset containing molecules active against various protease in enzymatic assays from experimental pharmacology databases -
ENZYM SYNTHIE
The dataset used in the paper is a real-world dataset for drug discovery.
