Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries

[Image: see text] The emergence of ultra-large screening libraries, filled to the brim with billions of readily available compounds, poses a growing challenge for docking-based virtual screening. Machine learning (ML)-boosted strategies like the tool HASTEN combine rapid ML prediction with the brute...

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Detalles Bibliográficos
Autores principales: Sivula, Toni, Yetukuri, Laxman, Kalliokoski, Tuomo, Käsnänen, Heikki, Poso, Antti, Pöhner, Ina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10523430/
https://www.ncbi.nlm.nih.gov/pubmed/37655823
http://dx.doi.org/10.1021/acs.jcim.3c01239

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10523430/
https://www.ncbi.nlm.nih.gov/pubmed/37655823
http://dx.doi.org/10.1021/acs.jcim.3c01239

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