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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| 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 |