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VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder

Molecular similarity is an elusive but core “unsupervised” cheminformatics concept, yet different “fingerprint” encodings of molecular structures return very different similarity values, even when using the same similarity metric. Each encoding may be of value when applied to other problems with obj...

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Detalles Bibliográficos
Autores principales:	Samanta, Soumitra, O’Hagan, Steve, Swainston, Neil, Roberts, Timothy J., Kell, Douglas B.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7435890/ https://www.ncbi.nlm.nih.gov/pubmed/32751155 http://dx.doi.org/10.3390/molecules25153446

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