Chemical Informatics

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 #pharmacophore

Combinatorial chemistry comprises chemical synthetic methods that make it possible to prepare a large number (tens to thousands or even millions)of compounds in a single process. These compound libraries can be made as mixtures,sets of individual compounds #combinatorialchemistry

In chemistry an element is a species of atom having the same number of protons in its atomic nuclei (that is, the same atomic number, or Z). For example, the atomic number of oxygen is 8, so the element oxygen describes all atoms which have 8 protons. #chemicalelement

The International Union of Pure and Applied Chemistry (IUPAC /ˈaɪjuːpæk, ˈjuː-/) is an international federation of National Adhering Organizations that represents chemists in individual countries. It is a member of the International Science Council (ISC) #IUPAC

Biochemistry, sometimes called biological chemistry, is the study of chemical processes within and relating to living organisms. Biochemical processes give rise to the complexity of life. #Biochemistry

The World Wide Molecular Matrix (WWMM) was a proposed electronic repository for unpublished chemical data. First introduced in 2002 by Peter Murray-Rust and his colleagues in the chemistry department at the University of Cambridge in the United Kingdom #WWMM

Heterogeneous catalysis are catalysts whose phase differs from that of the reactants or products. Contrasts with homogeneous catalysis where the reactants, products and catalyst exist in the same phase. #Heterogeneous

Electron nuclear double resonance (ENDOR) is a magnetic resonance technique for elucidating the molecular and electronic structure of paramagnetic species. The technique was first introduced to resolve interactions in electron paramagnetic resonance (EPR) spectra. #ENDOR

Sequential pattern mining is a topic of data mining concerned with finding statistically relevant patterns between data examples where the values are delivered in a sequence. #sequentialpattern

Semi-structured data is a form of structured data that does not obey the formal structure of data models associated with relational databases or other forms of data tables, but nonetheless contains tags or other markers to separate semantic elements #semistructureddata

Medicinal chemistry&pharmaceutical chemistry are disciplines of pharmacy at the intersection of chemistry, especially synthetic organic chemistry and pharmacology and various other biological specialties, where they are involved with design, chemical synthesis #medicinalchemistry

Organic chemistry is a branch of chemistry that studies the structure, properties and reactions of organic compounds, which contain carbon in covalent bonding. #organicbonding

Nanotechnology is manipulation of matter on an atomic, molecular, and supramolecular scale. The earliest, widespread description of nanotechnology referred to the particular technological goal of precisely manipulating atoms and molecules for fabrication #nanotechnology

Nanoinformatics is the application of informatics to nanotechnology. It is an interdisciplinary field that develops methods and software tools for understanding nanomaterials, their properties, and their interactions with biological entities #nanoinformatics

ASCII (/ˈæskiː/ (About this soundlisten) ASS-kee),abbreviated from American Standard Code for Information Interchange, is a character encoding standard for electronic communication. ASCII codes represent text in computers, telecommunications equipment, and other devices. #ASCII

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 #SMILES

In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. #docking

Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema #CML

Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) #QSAR

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 #chemometrics