Benchmarking Cross-Docking Strategies for Structure-Informed Machine Learning in Kinase Drug Discovery

In recent years machine learning has transformed many aspects of the drug discovery process including small molecule design for which the prediction of the bioactivity is an integral part. Leveraging structural information about the interactions between a small molecule and its protein target has gr...

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Detalles Bibliográficos
Autores principales: Schaller, David, Christ, Clara D., Chodera, John D., Volkamer, Andrea
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/PMC10515787/
https://www.ncbi.nlm.nih.gov/pubmed/37745489
http://dx.doi.org/10.1101/2023.09.11.557138

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10515787/
https://www.ncbi.nlm.nih.gov/pubmed/37745489
http://dx.doi.org/10.1101/2023.09.11.557138

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