A confidence predictor for logD using conformal regression and a support-vector machine

Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water–octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects. Using ACD/logD data for 1.6 million compounds fro...

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Detalles Bibliográficos
Autores principales: Lapins, Maris, Arvidsson, Staffan, Lampa, Samuel, Berg, Arvid, Schaal, Wesley, Alvarsson, Jonathan, Spjuth, Ola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5882484/
https://www.ncbi.nlm.nih.gov/pubmed/29616425
http://dx.doi.org/10.1186/s13321-018-0271-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5882484/
https://www.ncbi.nlm.nih.gov/pubmed/29616425
http://dx.doi.org/10.1186/s13321-018-0271-1

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