Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models

The accuracy of machine learning models for protein-ligand binding affinity prediction depends on the quality of the experimental data they are trained on. Most of these models are trained and tested on different subsets of the PDBbind database, which is the main source of protein-ligand complexes w...

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Egile Nagusiak:	Carlos A. Hernández-Garrido, Norberto Sánchez-Cruz
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	Elsevier 2023-12-01
Saila:	Artificial Intelligence in the Life Sciences
Gaiak:	Binding affinity prediction uncertainty estimation machine-learning
Sarrera elektronikoa:	http://www.sciencedirect.com/science/article/pii/S2667318523000314
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