Foodinformatics

doi:10.1007/978-3-319-10226-9

Cited by 21 publications

(1 citation statement)

References 71 publications

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“…The interest in this area is growing because of the food-related industrial challenges. Thus, an emerging field of research has arisen: foodinformatics [23]. In silico quantitative approaches are used to assess genotoxicity and carcinogenicity of food additives (flavours, colourants, contaminants, etc.)…”

Section: Applications In Food Chemistrymentioning

confidence: 99%

Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let’s Think Forward!

Stefaniu¹

2020

Cheminformatics and Its Applications

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Pharmacokinetics/ADMET properties such as absorption, distribution, metabolism, excretion and toxicity of designed structures are assessed through computational approaches too, aiming to predict the therapeutic potential of the lead compound. Biochemical properties and drug-likeness according Lipinski's rule of five (RO5) [20] and the molecular flexibility, as key descriptors to describe the oral bioavailability of drugs, are also predicted using computational tools. Thus, computer-aided drug design, coupled with in silico ADMET studies, helps to select the drug candidate molecules with possible better efficacy and less side effects (poor hepatotoxic effects).

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Section: Applications In Food Chemistrymentioning

confidence: 99%

Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let’s Think Forward!

Stefaniu¹

2020

Cheminformatics and Its Applications

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Chemoinformatics in Food Science

Peña‐Castillo

Méndez‐Lucio

Owen³

et al. 2018

Applied Chemoinformatics

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Analysis of the Acid/Base Profile of Natural Products from Different Sources

Santibáñez‐Morán

Medina‐Franco

2019

Molecular Informatics

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For many years drug discovery and other areas in chemistry have successfully relied on natural products. Recent advances in computational methods have made possible to study the chemical space of natural products from different sources. Ionizable acidic and basic functional groups heavily influence physicochemical properties and thus a molecule's absorption, distribution, metabolism, excretion, and toxicity characteristics as well as their affinity for biological targets. This work reports the generation and critical comparison of the acid/base profiles of ten chemical databases including seven natural products sets from different origins, a set of semisynthetic compounds, a collection of approved drugs, and a compendium of food chemicals. Similarities were found in the proportion of the main charge state categories among the natural products databases with few differences in their pKa distributions. Clear differences were observed between natural products and the approved drugs and semi‐synthetic natural products databases, whereas natural products share some trends with the food chemical database. We noted that the natural products collections comprise around 45 % of neutral compounds. The proportion of single acids was approximately twice that found for FDA drugs, and they demonstrated a similar distribution of pKa values. In contrast to drugs, only 5 % of compounds among the natural products sets had a single basic group. Likewise, simple ampholytes were less prevalent in the natural products databases relative to drugs.

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Foodinformatics

Cited by 21 publications

References 71 publications

Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let’s Think Forward!

Prologue: Deep Insights of Chemical Structures by Chemoinformatics Tools, Let’s Think Forward!

Chemoinformatics in Food Science

Analysis of the Acid/Base Profile of Natural Products from Different Sources

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