PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks

[Image: see text] Deep learning has been successfully applied to structure-based protein–ligand affinity prediction, yet the black box nature of these models raises some questions. In a previous study, we presented K(DEEP), a convolutional neural network that predicted the binding affinity of a give...

Descripción completa

Detalles Bibliográficos
Autores principales: Varela-Rial, Alejandro, Maryanow, Iain, Majewski, Maciej, Doerr, Stefan, Schapin, Nikolai, Jiménez-Luna, José, De Fabritiis, Gianni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8790755/
https://www.ncbi.nlm.nih.gov/pubmed/34978201
http://dx.doi.org/10.1021/acs.jcim.1c00691

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8790755/
https://www.ncbi.nlm.nih.gov/pubmed/34978201
http://dx.doi.org/10.1021/acs.jcim.1c00691

Ejemplares similares