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Using macromolecular electron densities to improve the enrichment of active compounds in virtual screening
The quest for effective virtual screening algorithms is hindered by the scarcity of training data, calling for innovative approaches. This study presents the use of experimental electron density (ED) data for improving active compound enrichment in virtual screening, supported by ED’s ability to ref...
| Autores principales: | , , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10444862/ https://www.ncbi.nlm.nih.gov/pubmed/37608192 http://dx.doi.org/10.1038/s42004-023-00984-5 |