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Chemical space exploration guided by deep neural networks.
RSC Adv. 9, 5151-5157 (2019)
A parametric t-SNE approach based on deep feed-forward neural networks was applied to the chemical space visualization problem. It is able to retain more information than certain dimensionality reduction techniques used for this purpose (principal component analysis (PCA), multidimensional scaling (MDS)). The applicability of this method to some chemical space navigation tasks (activity cliffs and activity landscapes identification) is discussed. We created a simple web tool to illustrate our work (http://space.syntelly.com).
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Visualization; Prediction; Regression; Chemistry; Database; Universe; Qsar
ISSN (print) / ISBN
2046-2069
e-ISSN
2046-2069
Journal
RSC Advances
Quellenangaben
Volume: 9,
Issue: 9,
Pages: 5151-5157
Publisher
Royal Society of Chemistry (RSC)
Publishing Place
London
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)