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Special Issue "Molecular Docking/Screening for Food Science"

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 30 April 2018

Special Issue Editor

Guest Editor
Prof. Dr. Cozzini Pietro

Chemistry and of Molecular Modelling, Department of Food Science, University of Parma, Parma, Italy
Website | E-Mail
Interests: molecular modelling; computational methods development; 3D chemicals database; computational food safety; in silico toxicology; nuclear receptors

Special Issue Information

Dear Colleagues,

Molecular modelling techniques have been widely used for 30 years in Medicinal Chemistry and Computational Chemistry to gain time and money for the development of a possible new drug, or to design new molecules, or to understand a mechanism of action (MOA). These techniques are not known in food science, food toxicology, etc., were computational approaches are mostly statistic applications or quantitative structure–activity relationship (QSAR) applications. The aim of this Special Issue is to collect a series of papers about new applications of molecular modelling in food science, in particular, screening and docking/scoring techniques. The authors should describe new applications of computational approaches in food science to find new endocrine disruptors, to decipher interaction mechanisms of mycotoxins, to screen new poisoning food contact materials in a large 3D database, to predict food molecule metabolite activity towards known receptors, and to study the interaction between a protein and a food chemical. It would be preferable for authors to describe their theoretical approaches first, and then one or more successful applications of this approach using case studies. Moreover, these approaches could be used in order to limit animal use in testing.

Prof. Dr. Cozzini Pietro
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • Docking methods and software
  • Screening Methods
  • Energy evaluation (scoring)
  • 3D databases
  • Food additives
  • Endocrine disruptors
  • Xenoestrogens
  • Food contact materials

Published Papers

This special issue is now open for submission.
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