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Expanding the fragrance chemical space for virtual screening

The properties of fragrance molecules in the public databases SuperScent and Flavornet were analyzed to define a “fragrance-like” (FL) property range (Heavy Atom Count ≤ 21, only C, H, O, S, (O + S) ≤ 3, Hydrogen Bond Donor ≤ 1) and the corresponding chemical space including FL molecules from PubChe...

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Detalles Bibliográficos
Autores principales: Ruddigkeit, Lars, Awale, Mahendra, Reymond, Jean-Louis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4037718/
https://www.ncbi.nlm.nih.gov/pubmed/24876890
http://dx.doi.org/10.1186/1758-2946-6-27