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.

FADB: a food additive molecular database for in silico screening in food toxicology / Ginex, Tiziana; Spyrakis, Francesca; Cozzini, Pietro. - In: FOOD ADDITIVES & CONTAMINANTS. PART A. CHEMISTRY, ANALYSIS, CONTROL, EXPOSURE & RISK ASSESSMENT. - ISSN 1944-0049. - 31:5(2014), pp. 792-798. [10.1080/19440049.2014.888784]

FADB: a food additive molecular database for in silico screening in food toxicology.

GINEX, Tiziana;SPYRAKIS, Francesca;COZZINI, Pietro
2014-01-01

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.
FADB: a food additive molecular database for in silico screening in food toxicology / Ginex, Tiziana; Spyrakis, Francesca; Cozzini, Pietro. - In: FOOD ADDITIVES & CONTAMINANTS. PART A. CHEMISTRY, ANALYSIS, CONTROL, EXPOSURE & RISK ASSESSMENT. - ISSN 1944-0049. - 31:5(2014), pp. 792-798. [10.1080/19440049.2014.888784]
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2730302
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 14
  • ???jsp.display-item.citation.isi??? 10
social impact