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...

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Detalles Bibliográficos
Autores principales: Liu, Yunchao (Lance), Moretti, Rocco, Wang, Yu, Bodenheimer, Bobby, Derr, Tyler, Meiler, Jens
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2023
Materias:
Article
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

Internet

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

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