SAR by Space: Enriching Hit Sets from the Chemical Space

SAR by Space: Enriching Hit Sets from the Chemical Space

We introduce SAR by Space, a concept to drastically accelerate structure-activity relationship (SAR) elucidation by synthesizing neighboring compounds that originate from vast chemical spaces. The space navigation is accomplished within minutes on affordable standard computer hardware using a tree-b...

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Bibliographic Details
Main Authors: Franca-Maria Klingler, Marcus Gastreich, Oleksandr O. Grygorenko, Olena Savych, Petro Borysko, Anastasia Griniukova, Kateryna E. Gubina, Christian Lemmen, Yurii S. Moroz
Format: Article
Language:English
Published: MDPI AG 2019-08-01
Series:Molecules
Subjects:
chemical space
bromodomains
BRD4 inhibitors
new chemical entities
Online Access:https://www.mdpi.com/1420-3049/24/17/3096

Internet

https://www.mdpi.com/1420-3049/24/17/3096

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