Cheminformatics

scientific branch of pharmaceutical chemistry

hierarchical classification ID given to enzymes, identifying their membership in families

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. Such in silico techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in

chemical methods designed to rapidly synthesize large numbers of chemical compounds

Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. In this way, it mirrors other interdisciplinary fields, such as psychometrics and econometrics.

quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule

statistical measures of the performance of a binary classification test

thumb|right|300px|An example of a pharmacophore model In medicinal chemistry and molecular biology, a pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. IUPAC defines a pharmacophore to be "an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response". A pharmacophore model explains how structurally diverse ligands can bind to a common receptor site. Furthermor

rule of thumb that a compound is likely orally active if it violates at most one of: ≤5 hydrogen bond donors; ≤10 hydrogen bond acceptors; molecular mass of ≤500 Da; octanol-water partition coefficient of ≤5

area of research concerned with the mathematical modeling of chemical phenomena

chemical term

database specifically designed to store chemical information

thumb|300px|Chemogenomics Stäubli|Staubli robot retrieves assay plates from incubators

academic discipline in cheminformatics

markup language and file format

Dendral was a project in artificial intelligence (AI) of the 1960s, and the computer software expert system that it produced. Its primary aim was to study hypothesis formation and discovery in science. For that, a specific task in science was chosen: help organic chemists in identifying unknown organic molecules, by analyzing their mass spectra and using knowledge of chemistry. It was done at Stanford University by Edward Feigenbaum, Bruce G. Buchanan, Joshua Lederberg, and Carl Djerassi, along with a team of highly creative research associates and students. It began in 1964 and spans approxim

type of coefficient

collection of chemicals

chemical property measurement

representation of molecules in terms of graph theory

type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant

property space of all possible molecules/compounds within given boundary conditions

peer-reviewed scientific journal

concept in chemistry

The Bioclipse project is a Java-based, open-source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform (RCP).

IUCLID (; International Uniform Chemical Information Database) is a software application to capture, store, maintain and exchange data on intrinsic and hazard properties of chemical substances. Distributed free of charge, the software is especially useful to chemical industry companies and to government authorities. It is the key tool for chemical industry to fulfill data submission obligations under REACH, the most important European Union legal document covering the production and use of chemical substances. The software is maintained by the European Chemicals Agency, ECHA. The latest versio

chemoinformatics database