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The two most striking features that discriminate natural products from synthetic molecules are their characteristic scaffolds and unique functional groups (FGs). In this study we systematically investigate the distribution of FGs in natural products from a cheminformatics perspective by comparing FG frequencies in natural products with those found in average synthetic molecules. We thereby aim for the identification of FGs that are characteristic for molecules produced by living organisms. In our analysis we also include information about the natural origins of the structures investigated, allowing us to link the occurrence of specific FGs to the individual producing species. Our findings have the potential for being applied in a medicinal chemistry context concerning the synthesis of natural product-like libraries and natural product-inspired fragment collections. The results may be used also to support compound derivatization strategies and the design of "non-natural" natural products.
This article was published in the following journal.
Name: Journal of natural products
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Nutritional clinical trial to evaluate the effectiveness of different functional meat products on the nutritional status of healthy people
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The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
Strategy for the analysis of RANDOMIZED CONTROLLED TRIALS AS TOPIC that compares patients in the groups to which they were originally randomly assigned.
The systematic search and discovery of natural substances which may have potential commercial applications.
A system of safety management (abbreviated HACCP) applied mainly to the food industry. It involves the analysis and control of biological, chemical, and physical hazards, from raw material production, procurement and handling, to manufacturing, distribution and consumption of finished products.
The use of systematic methods of ethical examination, such as CASUISTRY or ETHICAL THEORY, in reasoning about moral problems.