DockStream: a docking wrapper to enhance de novo molecular design
Journal article, 2021
Generative Models
Structure-based drug discovery (SBDD)
Reinforcement Learning (RL)
Molecular docking
De novo design
Author
Jeff Guo
AstraZeneca AB
Jon Paul Janet
AstraZeneca AB
Matthias Bauer
AstraZeneca AB
Eva Nittinger
AstraZeneca AB
Kathryn A. Giblin
AstraZeneca AB
Kostas Papadopoulos
AstraZeneca AB
Alexey Voronov
AstraZeneca AB
Atanas Patronov
AstraZeneca AB
Ola Engkvist
Chalmers, Computer Science and Engineering (Chalmers)
AstraZeneca AB
Christian Margreitter
AstraZeneca AB
Journal of Cheminformatics
1758-2946 (ISSN) 17582946 (eISSN)
Vol. 13 1 89Subject Categories
Embedded Systems
Computer Science
Computer Systems
DOI
10.1186/s13321-021-00563-7