Chemoinformatics in Food Science

Peña‐Castillo, Andrea; Méndez‐Lucio, Oscar; Owen, John R.; Martínez‐Mayorga, Karina; Medina‐Franco, José L.

doi:10.1002/9783527806539.ch10

Cited by 16 publications

(19 citation statements)

References 53 publications

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“…We used well-established and novel (but validated) chemoinformatic methods to analyze compound collections. Although most of these approaches are commonly used in drug discovery, this and previous works show they can be readily applied for food chemicals ( Peña-Castillo et al ., 2018). Thereby this study represents a contribution to further advance the emerging field of Foodinformatics ( Martinez-Mayorga & Medina-Franco, 2014).…”

Section: Introductionmentioning

confidence: 90%

“…Previous efforts include the analysis and comparison of about 2,200 Generally Recognized as Safe (GRAS) flavoring substances (discrete chemical entities only) with compound databases relevant in drug discovery and natural product research e.g., drugs approved for clinical use, compounds in the ZINC database, and natural products from different sources ( Burdock & Carabin, 2004; González-Medina et al ., 2016; González-Medina et al ., 2017; Martinez-Mayorga et al ., 2013; Medina-Franco et al ., 2012; Peña-Castillo et al ., 2018). Other food-related chemical databases, comprising around 900 compounds, were analyzed by Ruddigkeit and J.-L. Reymond ( Ruddigkeit & Reymond, 2014).…”

Section: Introductionmentioning

confidence: 99%

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Analysis of a large food chemical database: chemical space, diversity, and complexity

Naveja¹,

Rico‐Hidalgo²,

Medina-Franco³

2018

F1000Res

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Food chemicals are a cornerstone in the food industry. However, its chemical diversity has been explored on a limited basis, for instance, previous analysis of food-related databases were done up to 2,200 molecules. The goal of this work was to quantify the chemical diversity of chemical compounds stored in FooDB, a database with nearly 24,000 food chemicals. The visual representation of the chemical space of FooDB was done with ChemMaps, a novel approach based on the concept of chemical satellites. The large food chemical database was profiled based on physicochemical properties, molecular complexity and scaffold content. The global diversity of FoodDB was characterized using Consensus Diversity Plots. It was found that compounds in FooDB are very diverse in terms of properties and structure, with a large structural complexity. It was also found that one third of the food chemicals are acyclic molecules and ring-containing molecules are mostly monocyclic, with several scaffolds common to natural products in other databases. To the best of our knowledge, this is the first analysis of the chemical diversity and complexity of FooDB. This study represents a step further to the emerging field of "Food Informatics". Future study should compare directly the chemical structures of the molecules in FooDB with other compound databases, for instance, drug-like databases and natural products collections.

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Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Analysis of a large food chemical database: chemical space, diversity, and complexity

Naveja¹,

Rico‐Hidalgo²,

Medina-Franco³

2018

F1000Res

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“…The field has grown to an extent that even the term "food informatics" has been coined. [68,69] First, a variety of databases have been built on properties of chemicals found or of interest in food. An important term is to classify a compound as GRAS (Generally Recognized As Safe).…”

Section: Food Sciencementioning

confidence: 99%

Chemistry in Times of Artificial Intelligence

Gasteiger

2020

ChemPhysChem

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Chemists have to a large extent gained their knowledge by doing experiments and thus gather data. By putting various data together and then analyzing them, chemists have fostered their understanding of chemistry. Since the 1960s, computer methods have been developed to perform this process from data to information to knowledge. Simultaneously, methods were developed for assisting chemists in solving their fundamental questions such as the prediction of chemical, physical, or biological properties, the design of organic syntheses, and the elucidation of the structure of molecules. This eventually led to a discipline of its own: chemoinformatics. Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and process control. From its inception, chemoinformatics has utilized methods from artificial intelligence, an approach that has recently gained more momentum.

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“…Based on the experimental results, cheminformatics help to generate and/or refine hypothesis of the mechanism of action of bioactive molecules at the molecular level, and/or build models to predict the outcome of untested compounds e.g., part of a new cycle of in silico screening. All these and several other chemoinformatics tools have been successfully applied for organic compounds, including NPs and food chemicals [12,13]. Recently, it has been proposed the systematic application of chemoinformatics resources to further advance the field of Medicinal Organometallic Chemistry [14].…”

Section: Introductionmentioning

confidence: 99%

<strong></strong>LANaPD: Towards a Unified Latin America Natural Products Database

Medina-Franco¹

2020

Preprint

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Around the World, the number of compound databases of natural products in the public domain is rising. This is in line with the increasing synergistic combination of natural product research and chemoinformatics. Towards this global endeavor, countries in Latin America are assembling, curating, and analyzing the contents and diversity of natural products available in their geographical regions. In this manuscript we collect and analyze the efforts that countries in Latin America have made so far to build natural product databases. We further encourage the scientific community in particular in Latin America, to continue their efforts to building quality natural product databases and, whenever possible, to make them publicly accessible. It is proposed that all compound collections could be assembled into a unified resource called LANaPD: Latin America Natural Products Database. Opportunities and challenges to build, distribute, and maintain LANaPD are also discussed

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Chemoinformatics in Food Science

Cited by 16 publications

References 53 publications

Analysis of a large food chemical database: chemical space, diversity, and complexity

Analysis of a large food chemical database: chemical space, diversity, and complexity

Chemistry in Times of Artificial Intelligence

<strong></strong>LANaPD: Towards a Unified Latin America Natural Products Database

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