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...

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Detalles Bibliográficos
Autores principales: Laufkötter, Oliver, Sturm, Noé, Bajorath, Jürgen, Chen, Hongming, Engkvist, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
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

Internet

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

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