Cargando…
A pocket-based 3D molecule generative model fueled by experimental electron density
We report for the first time the use of experimental electron density (ED) as training data for the generation of drug-like three-dimensional molecules based on the structure of a target protein pocket. Similar to a structural biologist building molecules based on their ED, our model functions with...
| Autores principales: | , , , , , , , , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9448726/ https://www.ncbi.nlm.nih.gov/pubmed/36068257 http://dx.doi.org/10.1038/s41598-022-19363-6 |