ADME-Space: a new tool for medicinal chemists to explore ADME properties

We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successi...

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Detalles Bibliográficos
Autores principales: Bocci, Giovanni, Carosati, Emanuele, Vayer, Philippe, Arrault, Alban, Lozano, Sylvain, Cruciani, Gabriele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5527008/
https://www.ncbi.nlm.nih.gov/pubmed/28743970
http://dx.doi.org/10.1038/s41598-017-06692-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5527008/
https://www.ncbi.nlm.nih.gov/pubmed/28743970
http://dx.doi.org/10.1038/s41598-017-06692-0

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