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Layer-wise relevance propagation of InteractionNet explains protein–ligand interactions at the atom level
Development of deep-learning models for intermolecular noncovalent (NC) interactions between proteins and ligands has great potential in the chemical and pharmaceutical tasks, including structure–activity relationship and drug design. It still remains an open question how to convert the three-dimens...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7713352/ https://www.ncbi.nlm.nih.gov/pubmed/33273642 http://dx.doi.org/10.1038/s41598-020-78169-6 |