The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Results are reported for octanol–water partition coefficients (log P) of the neutral states of drug-like molecules provided during the SAMPL6 (Statistical Assessment of Modeling of Proteins and Ligands) blind prediction challenge from applying the “embedded cluster reference interaction site model”...

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Detalles Bibliográficos
Autores principales: Tielker, Nicolas, Tomazic, Daniel, Eberlein, Lukas, Güssregen, Stefan, Kast, Stefan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7125249/
https://www.ncbi.nlm.nih.gov/pubmed/31981015
http://dx.doi.org/10.1007/s10822-020-00283-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7125249/
https://www.ncbi.nlm.nih.gov/pubmed/31981015
http://dx.doi.org/10.1007/s10822-020-00283-4

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