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Integrating Expert Knowledge with Deep Learning Improves QSAR Models for CADD Modeling
In recent years several applications of graph neural networks (GNNs) to molecular tasks have emerged. Whether GNNs outperform the traditional descriptor-based methods in the quantitative structure activity relationship (QSAR) modeling in early computer-aided drug discovery (CADD) remains an open que...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Cold Spring Harbor Laboratory
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10153143/ https://www.ncbi.nlm.nih.gov/pubmed/37131837 http://dx.doi.org/10.1101/2023.04.17.537185 |