CompTox Chemicals Dashboard
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CompTox Chemicals Dashboard
The CompTox Chemicals Dashboard is a freely accessible online database created and maintained by the U.S. Environmental Protection Agency (EPA). The database provides access to multiple types of data including physicochemical properties, environmental fate and transport, exposure, usage, ''in vivo'' toxicity, and ''in vitro'' bioassay. EPA and other scientists use the data and models contained within the dashboard to help identify chemicals that require further testing and reduce the use of animals in chemical testing. The Dashboard is also used to provide public access to information from EPA Action Plans, e.g. around perfluorinated alkylated substances. Originally titled the Chemistry Dashboard, the first version was released in 2016. The latest release of the database (version 3.0.5) contains manually curated data for over 875,000 chemicals and incorporates the latest data generated from the EPA's Toxicity Forecaster (ToxCast) high-throughput screening program. The Chemicals Da ...
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Dashboard Image
For business applications, see Dashboard (business). A dashboard (also called dash, instrument panel (IP), or fascia) is a control panel set within the central console of a vehicle or small aircraft. Usually located directly ahead of the driver (or pilot), it displays instrumentation and controls for the vehicle's operation. Etymology Originally, the word ''dashboard'' applied to a barrier of wood or leather fixed at the front of a horse-drawn carriage or sleigh to protect the driver from mud or other debris "dashed up" (thrown up) by the horses' hooves. The first known use of the term (hyphenated as ''dash-board'', and applied to sleighs) dates from 1847. Commonly these boards did not perform any additional function other than providing a convenient handhold for ascending into the driver's seat, or a small clip with which to secure the reins when not in use. When the first "horseless carriages" were constructed in the late 19th century, with engines mounted beneath the dri ...
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Biological Databases
Biological databases are libraries of biological sciences, collected from scientific experiments, published literature, high-throughput experiment technology, and computational analysis. They contain information from research areas including genomics, proteomics, metabolomics, microarray gene expression, and phylogenetics. Information contained in biological databases includes gene function, structure, localization (both cellular and chromosomal), clinical effects of mutations as well as similarities of biological sequences and structures. Biological databases can be classified by the kind of data they collect (see below). Broadly, there are molecular databases (for sequences, molecules, etc.), functional databases (for physiology, enzyme activities, phenotypes, ecology etc), taxonomic databases (for species and other taxonomic ranks), images and other media, or specimens (for museum collections etc.) Databases are important tools in assisting scientists to analyze and explain ...
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Chemical Databases
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. Types of chemical databases Bioactivity database Bioactivity databases correlate structures or other chemical information to bioactivity results taken from bioassays in literature, patents, and screening programs. Chemical structures Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae). While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage. Small molecules (also called ligands in drug design applications), are usually represented using lists of atoms and their connections. Large molecules such as proteins are however more compactly represented using the sequences of their amino acid buildin ...
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Environmental Informatics
Environmental informatics is the science of information applied to environmental science. As such, it provides the information processing and communication infrastructure to the interdisciplinary field of environmental sciences aiming at data, information and knowledge integration, the application of computational intelligence to environmental data as well as the identification of environmental impacts of information technology. The UK Natural Environment Research Council defines environmental informatics as the "research and system development focusing on the environmental sciences relating to the creation, collection, storage, processing, modelling, interpretation, display and dissemination of data and information." Kostas Karatzas defined environmental informatics as the "creation of a new 'knowledge-paradigm' towards serving environmental management needs." Karatzas argued further that environmental informatics "is an integrator of science, methods and techniques and not just t ...
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Environmental Science
Environmental science is an interdisciplinary academic field that integrates physics, biology, and geography (including ecology, chemistry, plant science, zoology, mineralogy, oceanography, limnology, soil science, geology and physical geography, and atmospheric science) to the study of the environment, and the solution of environmental problems. Environmental science emerged from the fields of natural history and medicine during the Enlightenment. Today it provides an integrated, quantitative, and interdisciplinary approach to the study of environmental systems. Environmental studies incorporates more of the social sciences for understanding human relationships, perceptions and policies towards the environment. Environmental engineering focuses on design and technology for improving environmental quality in every aspect. Environmental scientists seek to understand the earth’s physical, chemical, biological, and geological processes, and to use that knowledge to understan ...
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Chemical Database
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. Types of chemical databases Bioactivity database Bioactivity databases correlate structures or other chemical information to bioactivity results taken from bioassays in literature, patents, and screening programs. Chemical structures Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae). While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage. Small molecules (also called ligands in drug design applications), are usually represented using lists of atoms and their connections. Large molecules such as proteins are however more compactly represented using the sequences of their amino acid buildin ...
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PubChem
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). PubChem can be accessed for free through a web user interface. Millions of compound structures and descriptive datasets can be freely downloaded via FTP. PubChem contains multiple substance descriptions and small molecules with fewer than 100 atoms and 1,000 bonds. More than 80 database vendors contribute to the growing PubChem database. History PubChem was released in 2004 as a component of the Molecular Libraries Program (MLP) of the NIH. As of November 2015, PubChem contains more than 150 million depositor-provided substance descriptions, 60 million unique chemical structures, and 225 million biological activity test results (from over 1 million assay experiments performed on more t ...
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ChEMBL
ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug-like properties. It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory (EMBL), based at the Wellcome Trust Genome Campus, Hinxton, UK. The database, originally known as StARlite, was developed by a biotechnology company called Inpharmatica Ltd. later acquired by Galapagos NV. The data was acquired for EMBL in 2008 with an award from The Wellcome Trust, resulting in the creation of the ChEMBL chemogenomics group at EMBL-EBI, led by John Overington. Scope and access The ChEMBL database contains compound bioactivity data against drug targets. Bioactivity is reported in Ki, Kd, IC50, and EC50. Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery. ChEMBL version 2 (ChEMBL_02) was launched in January 2010, including 2.4 million bioassay measurements covering 622,824 com ...
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Targeted Mass Spectrometry
Targeted mass spectrometry is a mass spectrometry technique that uses multiple stages of tandem mass spectrometry Tandem mass spectrometry, also known as MS/MS or MS2, is a technique in instrumental analysis where two or more mass analyzers are coupled together using an additional reaction step to increase their abilities to analyse chemical samples. A com ... (MSn with n=2 or 3) for ions of specific mass ('' m/z''), at specific time. The values of the ''m/z'' and time are defined in an inclusion list which is derived from a previous analysis. Applications Targeted analysis allows the thorough analysis of all ions, at all abundance range above the noise level, at any time window in the experiment. In contrast, non-targeted analysis would, typically, only allow detection of the most abundant 50-100 ions over the entire experiment time. Such limitation of non-targeted analysis makes it less suitable for analyzing highly complex, highly dynamic sample such as human blood serum. ...
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There Are Known Knowns
"There are unknown unknowns" is a phrase from a response United States Secretary of Defense Donald Rumsfeld gave to a question at a U.S. Department of Defense (DoD) news briefing on February 12, 2002, about the lack of evidence linking the government of Ba'athist Iraq, Iraq with the supply of weapons of mass destruction to terrorist groups. Rumsfeld stated: The statement became the subject of much commentary. In ''The Decision Book'', author Mikael Krogerus refers to it as the "Rumsfeld matrix". The statement also features in a 2013 documentary film, ''The Unknown Known'', directed by Errol Morris. Known unknowns refers to "risks you are aware of, such as canceled flights," whereas unknown unknowns are risks that come from situations that are so unexpected that they would not be considered. Origins Rumsfeld's statement brought attention to the concepts of known knowns, known unknowns, and unknown unknowns, but national security and intelligence professionals have long used a ...
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Molecular Formula
In chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, such as parentheses, dashes, brackets, commas and ''plus'' (+) and ''minus'' (−) signs. These are limited to a single typographic line of symbols, which may include subscripts and superscripts. A chemical formula is not a chemical name, and it contains no words. Although a chemical formula may imply certain simple chemical structures, it is not the same as a full chemical structural formula. Chemical formulae can fully specify the structure of only the simplest of molecules and chemical substances, and are generally more limited in power than chemical names and structural formulae. The simplest types of chemical formulae are called ''empirical formulae'', which use letters and numbers indicating the numerical ''proportions'' of atoms o ...
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