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graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
[Image: see text] In this work, we present graph-convolutional neural networks for the prediction of binding constants of protein–ligand complexes. We derived the model using multi task learning, where the target variables are the dissociation constant (K(d)), inhibition constant (K(i)), and half ma...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7081425/ https://www.ncbi.nlm.nih.gov/pubmed/32201802 http://dx.doi.org/10.1021/acsomega.9b04162 |