Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound–Core Relationship Method

[Image: see text] Chemical optimization of organic compounds produces a series of analogues. In addition to considering an analogue series (AS) or multiple series on a case-by-case basis, which is often done in the practice of chemistry, the extraction of analogues from compound repositories is of h...

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Detalles Bibliográficos
Autores principales: Naveja, J. Jesús, Vogt, Martin, Stumpfe, Dagmar, Medina-Franco, José L., Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648924/
https://www.ncbi.nlm.nih.gov/pubmed/31459378
http://dx.doi.org/10.1021/acsomega.8b03390

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648924/
https://www.ncbi.nlm.nih.gov/pubmed/31459378
http://dx.doi.org/10.1021/acsomega.8b03390

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