Special Issue "Molecular Docking/Screening for Food Science"
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: closed (30 April 2018).
Interests: molecular modelling; computational methods development; 3D chemicals database; computational food safety; in silico toxicology; nuclear receptors
Interests: Molecular Modeling of small molecules in transthyretin; G-Protein coupled receptors; metalloenzymes; Drug Design and ADMET in silico
Special Issues and Collections in MDPI journals
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
Manuscript Submission Information
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- Docking methods and software
- Screening Methods
- Energy evaluation (scoring)
- 3D databases
- Food additives
- Endocrine disruptors
- Food contact materials