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Estimation of the applicability domain of kernel-based machine learning models for virtual screening
BACKGROUND: The virtual screening of large compound databases is an important application of structural-activity relationship models. Due to the high structural diversity of these data sets, it is impossible for machine learning based QSAR models, which rely on a specific training set, to give relia...
| Autores principales: | , , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2010
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2851576/ https://www.ncbi.nlm.nih.gov/pubmed/20222949 http://dx.doi.org/10.1186/1758-2946-2-2 |