Chemoinformatics-applications in food chemistry.
The aim of the present chapter is to present the current research and potential applications of chemoinformatics tools in food chemistry. First, the importance and variety of molecular descriptors and physicochemical properties is delineated, and then a survey and chemical space analysis of representative databases with emphasis on food-related ones is presented. A brief description of methods commonly used in molecular design, followed by examples in food chemistry are presented, such methods include similarity searching, pharmacophore modeling, quantitative structure-activity relationships (QSAR), and molecular docking. The relatedness to virtual screening is emphasized and the perspectives from this field are presented at the end.
Martinez-Mayorga
Karina
K
Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, USA.
Medina-Franco
Jose L
JL
D000818:Animals; D002622:Chemistry, Agricultural / Q000379:methods*; D019295:Computational Biology / Q000379:methods* / Q000639:trends; D016208:Databases, Factual; D055808:Drug Discovery / Q000379:methods; D005504:Food Analysis / Q000379:methods*; D005524:Food Technology / Q000379:methods* / Q000639:trends; D006801:Humans; D008956:Models, Chemical; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship