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Search for "chemoinformatics" in Full Text gives 6 result(s) in Beilstein Journal of Organic Chemistry.
Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation
Beilstein J. Org. Chem. 2024, 20, 2208–2216, doi:10.3762/bjoc.20.188
- /chemoinformatics calculations were also performed to correlate the observed reactivity with the charges on the carbonyl group of 1,3-diketones. Unfortunately, no reliable correlation was found between the charges and the reactivity of the 1,3-diketones with the present set of heterocyclic substituents or with the
NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform
Beilstein J. Org. Chem. 2024, 20, 25–31, doi:10.3762/bjoc.20.4
- an open source web component [30][31]. It is derived from a freely available chemoinformatics tool set directed at scientific and educational applications [32][33]. It is a tool to display spectral data and metadata that has been developed as part of our efforts to aid better handling and evaluation
Combination of multicomponent KA2 and Pauson–Khand reactions: short synthesis of spirocyclic pyrrolocyclopentenones
Beilstein J. Org. Chem. 2020, 16, 200–211, doi:10.3762/bjoc.16.23
- approach. The polyfunctional molecular scaffolds were tested on the cyclopentenone reactivity to further expand the skeletal diversity, demonstrating the utility of this combined approach in generating novel spiro compounds as starting material for the generation of chemical libraries. The chemoinformatics
- ; chemoinformatics; Cu-catalysis; cycloadditions; molecular scaffolds; multicomponent reactions; Introduction The screening of small molecule libraries is a well-established approach in early-stage drug discovery to identify hit candidates for the development of drug leads. The application of unconventional
- useful as starting compounds for appendage diversity in the generation of chemical libraries. The chemoinformatics characterization of the newly-synthesized molecules gave evidence about structural and physicochemical properties with respect to a set of blockbuster drugs, and showed that such scaffolds
Bacterial terpene biosynthesis: challenges and opportunities for pathway engineering
Beilstein J. Org. Chem. 2019, 15, 2889–2906, doi:10.3762/bjoc.15.283
- bacteria, only a few terpenes of bacterial origin have been characterized, and their biosynthesis is for the most part poorly understood. The lack of bio-/chemoinformatics platforms to predict terpene core structures coupled with their physicochemical properties have rendered the targeted isolation of
Self-optimisation and model-based design of experiments for developing a C–H activation flow process
Beilstein J. Org. Chem. 2017, 13, 150–163, doi:10.3762/bjoc.13.18
- algorithm would learn the response surface as fast as it was the case for its previous application. A framework of closed-loop or self-optimisation combining smart DoE algorithms, process analytics, chemoinformatics and automated reactor systems. Schematics of the automated continuous-flow system used for
The use of glycoinformatics in glycochemistry
Beilstein J. Org. Chem. 2012, 8, 915–929, doi:10.3762/bjoc.8.104
- Thomas Lutteke Justus-Liebig-University Gießen, Institute of Veterinary Physiology and Biochemistry, Frankfurter Str. 100, 35392 Gießen, Germany 10.3762/bjoc.8.104 Abstract Glycoinformatics is a small but growing branch of bioinformatics and chemoinformatics. Various resources are now available
- ]. Furthermore, there are much less primary data on carbohydrates available than, e.g., on proteins, to test or train the algorithms [8]. For these reasons, glycoinformatics as a research area at the intersection of bioinformatics and chemoinformatics has been considered to be lagging behind its sister fields
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