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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...
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| 發表在: | ACS Omega |
|---|---|
| Main Authors: | , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
American Chemical Society
2020
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| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7081425/ https://ncbi.nlm.nih.gov/pubmed/32201802 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b04162 |
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