LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
Journal article, 2022
Author
Vendy Fialková
AstraZeneca AB
Jiaxi Zhao
AstraZeneca AB
Uppsala University
Kostas Papadopoulos
AstraZeneca AB
Ola Engkvist
AstraZeneca AB
Chalmers, Computer Science and Engineering (Chalmers)
Esben Jannik Bjerrum
AstraZeneca AB
Thierry Kogej
AstraZeneca AB
Atanas Patronov
AstraZeneca AB
Journal of Chemical Information and Modeling
1549-9596 (ISSN) 1549960x (eISSN)
Vol. 62 9 2046-2063Subject Categories
Aerospace Engineering
Organic Chemistry
Computer Systems
DOI
10.1021/acs.jcim.1c00469
PubMed
34460269
Related datasets
Lib Invent Dataset [dataset]
URI: https://github.com/MolecularAI/Lib-INVENT-dataset