title: FADB: a food additive molecular database for in silico screening in food toxicology.
abstract: A crucial limit to in silico preliminary toxicological evaluations in the "food safety" area is the lack of a specific, efficient and available free dataset of 3D small molecules. In this direction, we present the first version of FADB (Food Additives Data Base), a suitable and freely available food additives dataset. FADB is the 3D version of the EAFUS (Everything Added to Food in the United States) list, a sum of WHO, FAO food additive databases and could be a useful starting material in preliminary stages of toxicological assessments. Molecules in FADB are represented through several chemical and 1D identifies, physical properties and 3D (SD and Mol2 file) file formats. FADB also contains important information about functional uses of chemicals as food additives. The aim of the work is to put together substances potentially relevant to food into a "computational" library for virtual screening and docking studies with interesting scenarios for toxicology.
authors: a Department of Food Science, Laboratory of Molecular Modelling , University of Parma , Parma , Italy.
authors: Tiziana
authors: T
authors: Ginex
authors: Francesca
authors: F
authors: Spyrakis
authors: Pietro
authors: P
authors: Cozzini
mesh_terms: D055598:Chemical Phenomena; D019295:Computational Biology; D057225:Data Mining; D062126:Databases, Chemical; D005103:Expert Systems; D005503:Food Additives / Q000737:chemistry* / Q000633:toxicity; D005506:Food Contamination / Q000517:prevention & control*; D005513:Food Inspection / Q000379:methods; D005524:Food Technology / Q000379:methods; D014943:Global Health; D006801:Humans; D020407:Internet; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D018570:Risk Assessment; D014116:Toxicology / Q000379:methods; D014480:United Nations; D014481:United States; D014486:United States Food and Drug Administration; D014944:World Health Organization
chemical_list: D005503:Food Additives
keywords: computational toxicology; docking; food additives; food science; virtual screening