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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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| Publicado no: | J Cheminform |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5882484/ https://ncbi.nlm.nih.gov/pubmed/29616425 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0271-1 |
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