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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliable protein-ligand x-ray structures and binding aff...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6701836/ https://www.ncbi.nlm.nih.gov/pubmed/31430292 http://dx.doi.org/10.1371/journal.pone.0220113 |