An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries

[Image: see text] The recent success of fragment-based drug discovery (FBDD) is inextricably linked to adequate library design. To guide the design of our fragment libraries, we have constructed an automated workflow in the open-source KNIME software. The workflow considers chemical diversity and no...

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Detalles Bibliográficos
Autores principales: Dekker, Tom, Janssen, Mathilde A. C. H., Sutherland, Christina, Aben, Rene W. M., Scheeren, Hans W., Blanco-Ania, Daniel, Rutjes, Floris P. J. T., Wijtmans, Maikel, de Esch, Iwan J. P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10184156/
https://www.ncbi.nlm.nih.gov/pubmed/37197454
http://dx.doi.org/10.1021/acsmedchemlett.2c00503

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