Flexible Analog Search with Kernel PCA Embedded Molecule Vectors

Studying analog series to find structural transformations that enhance the activity and ADME properties of lead compounds is an important part of drug development. Matched molecular pair (MMP) search is a powerful tool for analog analysis that imitates researchers' ability to select pairs of co...

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Detalles Bibliográficos
Autores principales: Rensi, Stefano, Altman, Russ B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2017
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5396859/
https://www.ncbi.nlm.nih.gov/pubmed/28458783
http://dx.doi.org/10.1016/j.csbj.2017.03.003

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5396859/
https://www.ncbi.nlm.nih.gov/pubmed/28458783
http://dx.doi.org/10.1016/j.csbj.2017.03.003

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