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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability
This study aims at improving upon existing activity predictions methods by augmenting chemical structure fingerprints with bio-activity based fingerprints derived from high-throughput screening (HTS) data (HTSFPs) and thereby showcasing the benefits of combining different descriptor types. This type...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6686534/ https://www.ncbi.nlm.nih.gov/pubmed/31396716 http://dx.doi.org/10.1186/s13321-019-0376-1 |