Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

With the ever-increasing number of synthesis-on-demand compounds for drug lead discovery, there is a great need for efficient search technologies. We present the successful application of a virtual screening method that combines two advances: (1) it avoids full library enumeration (2) products are e...

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Detalles Bibliográficos
Autores principales: Beroza, Paul, Crawford, James J., Ganichkin, Oleg, Gendelev, Leo, Harris, Seth F., Klein, Raphael, Miu, Anh, Steinbacher, Stefan, Klingler, Franca-Maria, Lemmen, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9616902/
https://www.ncbi.nlm.nih.gov/pubmed/36307407
http://dx.doi.org/10.1038/s41467-022-33981-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9616902/
https://www.ncbi.nlm.nih.gov/pubmed/36307407
http://dx.doi.org/10.1038/s41467-022-33981-8

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