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...

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Detalles Bibliográficos
Autores principales: Toropov, Andrey A., Toropova, Alla P., Benfenati, Emilio
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2738914/
https://www.ncbi.nlm.nih.gov/pubmed/19742127
http://dx.doi.org/10.3390/ijms10073106

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