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Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions
Optimal descriptors calculated with the simplified molecular input line entry system (SMILES) have been utilized in modeling of carcinogenicity as continuous values (logTD(50)). These descriptors can be calculated using correlation weights of SMILES attributes calculated by the Monte Carlo method. A...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Molecular Diversity Preservation International (MDPI)
2009
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2738914/ https://www.ncbi.nlm.nih.gov/pubmed/19742127 http://dx.doi.org/10.3390/ijms10073106 |