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Machine learning reveals that structural features distinguishing promiscuous and non-promiscuous compounds depend on target combinations

Compounds with defined multi-target activity (promiscuity) play an increasingly important role in drug discovery. However, the molecular basis of multi-target activity is currently only little understood. In particular, it remains unclear whether structural features exist that generally characterize...

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Publicado en:Sci Rep
Autores principales: Feldmann, Christian, Bajorath, Jürgen
Formato: Artigo
Lenguaje:Inglês
Publicado: Nature Publishing Group UK 2021
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC8042106/
https://ncbi.nlm.nih.gov/pubmed/33846469
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-021-87042-z
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