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Improving Compound Activity Classification via Deep Transfer and Representation Learning
[Image: see text] Recent advances in molecular machine learning, especially deep neural networks such as graph neural networks (GNNs), for predicting structure–activity relationships (SAR) have shown tremendous potential in computer-aided drug discovery. However, the applicability of such deep neura...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8945064/ https://www.ncbi.nlm.nih.gov/pubmed/35350358 http://dx.doi.org/10.1021/acsomega.1c06805 |