PubChemis an openchemistrydatabase managed by theNational Institutes of Health(NHI). It contains mostlysmall molecules, but also larger molecules such as lipids, carbohydrates, nucleotides, peptides and other chemically modifiedmacromolecules. The data in PubChem are organised into three interlinked dat...
The analysis not only provided insights into scaffold diversity of the PubChem Compound database, but also enables scaffold-based hierarchical visualization of user compound data sets on the background of empirical chemical space, as defined by the PubChem data, or on the background of any other...
Search the open chemistry database 'PubChem' at the National Institutes of Health (NIH) for chemical compounds. The app helps to find a compound from the collection of more than 111 million compounds. It downloads and stores the molecular formula, weight, and structure. ...
respectively. Atom environments are ranked by their incidence in the respective database:aSubstance, andbCompound. Incidence provided in absolute numbers due to very low corresponding percentages.Dashed linesindicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye...
PubChem [1–4] is an open archive for the biological activities of small molecules. It consists of three primary databases: Substance, Compound, and BioAssay. The PubChem Compound database contains the unique chemical structure content found in the PubChem Substance database. When possible, a ...
PubChem.Percentagesindicate incidence of the atom environment in the respective database:aSubstance, andbCompound.Light graystructures clarify valence and connectivity.Dashed linesindicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. ...
(ALATIS output) and associated information as individual files on local storage devices. Therefore, we utilized PostgreSQL open source database [https://www.postgresql.org/] to archive the data. We designed a relational database with three tables:(i) ALATIS outputs. This table consists of 11 ...
PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for i
The simple text search mode and structure search mode provide the same search Page 3 of 7 (page number not for citation purposes) Chemistry Central Journal 2008, 2:11 http://journal.chemistrycentral.com/content/2/1/11 BFrigouwrsein3g the results after a search of the bioassay database for...
The 3-dimensional structures of 866 compounds tagged by the keyword “SARS-CoV-2″ [25] were downloaded from the PubChem [26,27] [October 23, 2020] database in the .sdf format and converted to the .mol2 format using the OpenBabel compiler 2.3.2 [28]. Furthermore, 3D structures of ...