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Currently many chemical databases like PubChem Bioassay and ChEMBL preserve both active and inactive target-ligand information in each deposited assay [31].
Many chemical databases are increasing their coverage by regularly integrating data from other sources [40], or existing databases are merged and made available as a new resource [41].
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Many modern chemical databases rely on internal chemical entity identifiers which are usually created in a sequential manner, producing an index whose value increases for every new chemical entity in the database [2 5].
Many types of chemical databases are available: ➢ Chemical structure databases.
Unfortunately, many of the large chemical databases currently do not possess the means of chemical data integration and federation.
Although this is encouraging, many commercially and scientifically important chemical databases enumerate several orders more molecular entities, casting a shadow over the applicability of this approach to large-scale applications, until a more detailed study of search performance demonstrates otherwise.
However, a search of chemical databases identified many analogs of the top scoring compounds from different assays performed in the current work (Table S1).
To retrieve information about a compound, researchers can query these chemical databases using one of many available compound identifiers.
Many virtual screening (VS) approaches have been implemented for searching chemical databases, such as substructure search, similarity, docking and QSAR.
Normalization - or grounding - of entities to a knowledgebase is particularly challenging in case of chemicals [17], because many compounds found in literature (and patents) do not have any corresponding record in open access chemical databases.
Many chemical compounds are commonly known under multiple names, and all of their names are not necessarily indicated in all databases.
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