Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors

Machine learning-based chemical screening has made substantial progress in recent years. However, these predictions often have low accuracy and high uncertainty when identifying new active chemical scaffolds. Hence, a high proportion of retrieved compounds are not structurally novel. In this study,...

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Detalles Bibliográficos
Autores principales: Durai, Prasannavenkatesh, Lee, Sue Jung, Lee, Jae Wook, Pan, Cheol-Ho, Park, Keunwan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10517535/
https://www.ncbi.nlm.nih.gov/pubmed/37742003
http://dx.doi.org/10.1186/s13321-023-00760-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10517535/
https://www.ncbi.nlm.nih.gov/pubmed/37742003
http://dx.doi.org/10.1186/s13321-023-00760-6

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