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Chemical structure, physicochemical properties, human health and ecotoxicological data curated "PPDB". 2000 [10] Probes and Drugs ProCarDB Prokaryotic Bacterial Carotenoid DataBase IMTECH: spectra references "ProCarDB". 1800 PubChem: National Library of Medicine National Center for Biotechnology Information from 748 data sources
For example, a chemical database might store a molecule with stereochemistry unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or racemic. Each of these would be considered a different record in a chemical registry system.
database of comparative protein structure models Protein model databases SIMAP: database of protein similarities computed using FASTA: Protein model databases Swiss-model: server and repository for protein structure models Protein model databases AAindex: database of amino acid indices, amino acid mutation matrices, and pair-wise contact ...
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
Examples of protein structures from the PDB (created with UCSF Chimera) Rate of Protein Structure Determination by Method and Year. MX = macromolecular crystallography, 3DEM = 3D Electron Microscopy. [16] The PDB database is updated weekly (UTC+0 Wednesday), along with its holdings list. [17] As of 10 January 2023, the PDB comprised:
From 1965, the group began to collect published bibliographic, chemical and crystal structure data for all small molecules studied by X-ray or neutron diffraction. With the rapid developments in computing taking place at this time, this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD).
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).