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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Bibliografiska uppgifter
I publikationen:Nature
Huvudupphovsmän: 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.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2019
Ämnen:
Article
Länkar: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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