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Chemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given set of construction principles and boundary conditions. It contains millions of compounds which are readily accessible and available to researchers.
Chemical database; Chemical Markup Language; Chemical space; Chemical table file; Cheminformatics; Chemogenomics; Chemometrics; CHIMERE chemistry-transport model; Combining rules; Component detection algorithm; Computational chemical methods in solid-state physics; Computational Chemistry List; Computational Spectroscopy In Natural Sciences and ...
For example, the vibrational lines of polycyclic aromatic hydrocarbons (PAHs) were identified in 1984, [6] showing the class of molecules is very common in space, [7] but it took until 2021 to identify any specific PAHs through their rotational lines. [8] [9] The carbon star CW Leonis. The visible shells of circumstellar material were ejected ...
The new discoveries, however, suggest that the chemical formation sequences for these molecules occurred not in gas, but on the surfaces of ice grains in interstellar space. [25] NASA ALMA scientist Anthony Remijan stated that finding these molecules in an interstellar gas cloud means that important building blocks for DNA and amino acids can ...
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
The chemical space of all possible chemical structures is extraordinarily large. Most stored chemical libraries do not typically have a fully represented or sampled chemical space mostly because of storage and cost concerns. However, since many molecular interactions cannot be predicted, the wider the chemical space that is sampled by the ...
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.
A chemical garden is a set of complex biological-looking structures created by mixing inorganic chemicals. This experiment in chemistry is usually performed by adding metal salts, such as copper sulfate or cobalt(II) chloride , to an aqueous solution of sodium silicate (otherwise known as waterglass).