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PubChem is a database of chemical molecules and their activities against biological assays. The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine , which is part of the United States National Institutes of Health (NIH).
Therapeutic Targets Database Zhejiang University: drugs and targets SMILES InChI CAS PubChem "TTD". 37,316 T3DB Toxin and Toxin-Target Database Toxic Exposome Database. University of Alberta: toxins and toxin targets T3D "T3DB". 3,678 UniChem EMBL-EBI pointers to existing chemicals; indexes 41 databases [12] Structure; StdInChI; links to databases
The msFineAnalysis AI version for JEOL's GC-time-of-flight mass spectrometers contains a searchable in-silico database of mass spectra calculated for the 100 million structures in the PubChem database. MSGraph Open source: This tool does qualitative analysis of mass spectrometric (MS) data and is hosted by Sourceforge. MSight Freeware
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
Visual schema/E-R design: the ability to draw entity-relationship diagrams for the database. If missing, the following two features will also be missing; Reverse engineering - the ability to produce an ER diagram from a database, complete with foreign key relationships
The US National Institute of Health PubChem database is a huge source of chemical data. All of the data is in two-dimensions. Data includes SDF, SMILES, PubChem XML, and PubChem ASN1 formats. The worldwide Protein Data Bank [12] is an excellent source of protein and nucleic acid molecular coordinate data. The data is three-dimensional and ...
A common application of canonical SMILES is indexing and ensuring uniqueness of molecules in a database. The original paper that described the CANGEN [ 2 ] algorithm claimed to generate unique SMILES strings for graphs representing molecules, but the algorithm fails for a number of simple cases (e.g. cuneane , 1,2-dicyclopropylethane) and ...
Tool Supported data models (conceptual, logical, physical) Supported notations Forward engineering Reverse engineering Model/database comparison and synchronization Teamwork/repository Database Workbench: Conceptual, logical, physical IE (Crow’s foot) Yes Yes Update database and/or update model No Enterprise Architect