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These include a special reactions database, a modeling tool plus a model library, a solvent-swap tool, solid solubility prediction tool, simulation engine, and many more.
In order to provide a framework for tracing pathways involving any specific enzyme or metabolite, we have created a Reactions Database from the material in the Enzyme List.
This database was necessary for the development of the application Reaction Explorer (http://www.reaction-explorer.org), which was written in REALbasic to search the Reactions Database and draw metabolic pathways from reactions selected by the user.
ChemSpider became such a success as a "hobby project" that it was acquired by the Royal Society of Chemistry where our growing team of cheminformatics experts develop and support new capabilities including the development of a reactions database, a micro-publishing platform (ChemSpider SyntheticPages[3]) and the integration of chemistry data to our publications.
A contextual menu is provided, which allows the user to (i) remove a compound from the graph, along with all associated links; (ii) search the reactions database again for additional reactions involving the compound and (iii) search for the compound within the Enzyme List.
The reactions database of these pathways was created using the information from KEGG as shown in the Table 4 below.
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➢ Reactions databases.
In order to minimize this, the metabolic networks used as reactions databases in this work concerned organisms closely related to A. nidulans, and thus the major part of the metabolic reactions present in this fungus were likely to be covered.
Significant reaction knowledge has been discovered via mining a subset of the InfoChem Reaction database.
The automated prediction of synthetic pathways will require an appropriate reaction database which is not currently available.
Drug adverse reaction database (DART) (Ji et al. 2003) focuses on known and potential targets corresponding to the adverse effects of drugs.
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