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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications

Analogue series play a key role in drug discovery. They arise naturally in lead optimization efforts where analogues are explored based on one or a few core structures. However, it is much harder to accurately identify and extract pairs or series of analogue molecules in large compound databases wit...

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Detalles Bibliográficos
Autores principales: Naveja, José J., Vogt, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8433811/
https://www.ncbi.nlm.nih.gov/pubmed/34500724
http://dx.doi.org/10.3390/molecules26175291

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