DockStream: a docking wrapper to enhance de novo molecular design

Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small molecule drug discovery projects. A major obstac...

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Veröffentlicht in:	Journal of cheminformatics Jg. 13; H. 1; S. 89 - 21
Hauptverfasser:	Guo, Jeff, Janet, Jon Paul, Bauer, Matthias R., Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Cham Springer International Publishing 17.11.2021 BioMed Central Ltd Springer Nature B.V BMC
Schlagworte:	Algorithms Analysis Benchmarks Binding sites Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computer Applications in Chemistry Configurations De novo design Documentation and Information in Chemistry Drug discovery Generative Models Iterative methods Molecular docking Reinforcement Learning (RL) Research Article Structure-activity relationships Structure-based drug discovery (SBDD) Theoretical and Computational Chemistry Workflow Generative Models Reinforcement Learning (RL) Structure-based drug discovery (SBDD) De novo design Molecular docking
ISSN:	1758-2946, 1758-2946
Online-Zugang:	Volltext
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