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Rationalizing general limitations in assessing and comparing methods for compound potency prediction

Compound potency predictions play a major role in computational drug discovery. Predictive methods are typically evaluated and compared in benchmark calculations that are widely applied. Previous studies have revealed intrinsic limitations of potency prediction benchmarks including very similar perf...

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Detalles Bibliográficos
Autores principales: Janela, Tiago, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10587074/
https://www.ncbi.nlm.nih.gov/pubmed/37857835
http://dx.doi.org/10.1038/s41598-023-45086-3