Hilbert-curve assisted structure embedding method

Hilbert-curve assisted structure embedding method

Abstract Motivation Chemical space embedding methods are widely utilized in various research settings for dimensional reduction, clustering and effective visualization. The maps generated by the embedding process can provide valuable insight to medicinal chemists in terms of the relationships betwee...

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Bibliographic Details
Main Authors: Gergely Zahoránszky-Kőhalmi, Kanny K. Wan, Alexander G. Godfrey
Format: Article
Language:English
Published: BMC 2024-07-01
Series:Journal of Cheminformatics
Subjects:
Chemical space embedding
Clustering
Hilbert-curve
Scaffold-Keys
HCASE
Dimension reduction
Online Access:https://doi.org/10.1186/s13321-024-00850-z

Internet

https://doi.org/10.1186/s13321-024-00850-z

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