Ultra-large library docking for discovering new chemotypes

Despite intense interest in expanding chemical space, libraries of hundreds-of-millions to billions of diverse molecules have remained inaccessible. Here, we investigate structure-based docking of 170 million make-on-demand compounds from 130 well-characterized reactions. The resulting library is di...

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Detalles Bibliográficos
Autores principales: Lyu, Jiankun, Wang, Sheng, Balius, Trent E., Singh, Isha, Levit, Anat, Moroz, Yurii S., O’Meara, Matthew J., Che, Tao, Algaa, Enkhjargal, Tolmachova, Kateryna, Tolmachev, Andrey A., Shoichet, Brian K., Roth, Bryan L., Irwin, John J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6383769/
https://www.ncbi.nlm.nih.gov/pubmed/30728502
http://dx.doi.org/10.1038/s41586-019-0917-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6383769/
https://www.ncbi.nlm.nih.gov/pubmed/30728502
http://dx.doi.org/10.1038/s41586-019-0917-9

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