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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Detalhes bibliográficos
Publicado no:Nature
Main Authors: 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: Artigo
Idioma:Inglês
Publicado em: 2019
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6383769/
https://ncbi.nlm.nih.gov/pubmed/30728502
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41586-019-0917-9
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