|
Randić's Molecular Connectivity Index
The Randić index, also known as the connectivity index, of a graph is the sum of bond contributions 1/(d_i d_j)^ where d_i and d_j are the degrees of the vertices making bond ''i'' ~ ''j''. History This graph invariant was introduced by Milan Randić in 1975.. It is often used in chemoinformatics for investigations of organic compound In chemistry, organic compounds are generally any chemical compounds that contain carbon-hydrogen or carbon-carbon bonds. Due to carbon's ability to catenate (form chains with other carbon atoms), millions of organic compounds are known. The ...s. Notes References * Roberto Todeschini, Viviana Consonni (2009) "Molecular Descriptors for Chemoinformatics", '' Wiley-VCH'', *. Graph invariants Mathematical chemistry Cheminformatics de:Randić-Index {{chem-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Graph (discrete Mathematics)
In discrete mathematics, and more specifically in graph theory, a graph is a structure amounting to a Set (mathematics), set of objects in which some pairs of the objects are in some sense "related". The objects correspond to mathematical abstractions called ''Vertex (graph theory), vertices'' (also called ''nodes'' or ''points'') and each of the related pairs of vertices is called an ''edge'' (also called ''link'' or ''line''). Typically, a graph is depicted in diagrammatic form as a set of dots or circles for the vertices, joined by lines or curves for the edges. Graphs are one of the objects of study in discrete mathematics. The edges may be directed or undirected. For example, if the vertices represent people at a party, and there is an edge between two people if they shake hands, then this graph is undirected because any person ''A'' can shake hands with a person ''B'' only if ''B'' also shakes hands with ''A''. In contrast, if an edge from a person ''A'' to a person ''B'' m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Graph Invariant
Graph may refer to: Mathematics *Graph (discrete mathematics), a structure made of vertices and edges **Graph theory, the study of such graphs and their properties * Graph (topology), a topological space resembling a graph in the sense of discrete mathematics * Graph of a function * Graph of a relation * Graph paper * Chart, a means of representing data (also called a graph) Computing * Graph (abstract data type), an abstract data type representing relations or connections * graph (Unix), Unix command-line utility *Conceptual graph, a model for knowledge representation and reasoning Other uses * HMS ''Graph'', a submarine of the UK Royal Navy See also *Complex network *Graf *Graff (other) *Graph database *Grapheme, in linguistics *Graphemics *Graphic (other) *-graphy (suffix from the Greek for "describe," "write" or "draw") *List of information graphics software This is a list of software to create any kind of information graphics: * either includes the abil ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Milan Randić
Milan Randić (born 1 October 1930) is a Croatian American scientist who is one of the leading experts in the field of computational chemistry. Birth and education Randić was born in the city of Belgrade, where his parents, originally from Kostrena (Croatian Primorje – Region in the northern Adriatic), lived at the time. Kostrena is well known by its maritime tradition, shipowners and seamen. Randic's ancestors were sailing ship owners as well as ship captains. His parents moved to Zagreb in 1941, where he continued his education. After finishing Gymnasium in Zagreb, he studied Theoretical Physics at the University of Zagreb during 1949–1953 and studied for Ph. D degree at the University of Cambridge, England (1954–1958). Academic career From 1960 to 1970 he was at the Ruđer Bošković Institute in Zagreb, Croatia, where he founded the Theoretical Chemistry Group. During 1971–1980 he was visiting various universities in USA including Johns Hopkins, MIT, Harvard, Tufts, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemoinformatics
Cheminformatics (also known as chemoinformatics) refers to 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 structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organic Compound
In chemistry, organic compounds are generally any chemical compounds that contain carbon-hydrogen or carbon-carbon bonds. Due to carbon's ability to catenate (form chains with other carbon atoms), millions of organic compounds are known. The study of the properties, reactions, and syntheses of organic compounds comprise the discipline known as organic chemistry. For historical reasons, a few classes of carbon-containing compounds (e.g., carbonate salts and cyanide salts), along with a few other exceptions (e.g., carbon dioxide, hydrogen cyanide), are not classified as organic compounds and are considered inorganic. Other than those just named, little consensus exists among chemists on precisely which carbon-containing compounds are excluded, making any rigorous definition of an organic compound elusive. Although organic compounds make up only a small percentage of Earth's crust, they are of central importance because all known life is based on organic compounds. Living t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Roberto Todeschini
The name Robert is an ancient Germanic given name, from Proto-Germanic "fame" and "bright" (''Hrōþiberhtaz''). Compare Old Dutch ''Robrecht'' and Old High German ''Hrodebert'' (a compound of '' Hruod'' ( non, Hróðr) "fame, glory, honour, praise, renown" and ''berht'' "bright, light, shining"). It is the second most frequently used given name of ancient Germanic origin. It is also in use as a surname. Another commonly used form of the name is Rupert. After becoming widely used in Continental Europe it entered England in its Old French form ''Robert'', where an Old English cognate form (''Hrēodbēorht'', ''Hrodberht'', ''Hrēodbēorð'', ''Hrœdbœrð'', ''Hrœdberð'', ''Hrōðberχtŕ'') had existed before the Norman Conquest. The feminine version is Roberta. The Italian, Portuguese, and Spanish form is Roberto. Robert is also a common name in many Germanic languages, including English, German, Dutch, Norwegian, Swedish, Scots, Danish, and Icelandic. It can be u ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Viviana Consonni
Viviana is a female given name, and may refer to: * ''Viviana'' (film), a 1916 American film * ''Viviana'' (telenovela), a 1978 Mexican telenovela * Saint Bibiana, or Viviana, 4th-century Roman martyr * Viviana (given name) See also * * Bibiana (other), a variant of the name * Vivian (given name) Vivian (and variants such as Vivien and Vivienne) is a given name, and less often a surname, derived from a Latin name of the Roman Empire period, masculine ''Vivianus'' and feminine '' Viviana'', which survived into modern use because it is the n ..., a variant of the name * Vivien (other), a variant of the name * Vivienne, a variant of the name * Saint Vibiana, 3rd-century Roman martyr * Acraea viviana, butterfly {{disambig ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wiley-VCH
Wiley-VCH is a German publisher owned by John Wiley & Sons. It was founded in 1921 as Verlag Chemie (meaning "Chemistry Press": VCH stands for ''Verlag Chemie'') by two German learned societies. Later, it was merged into the German Chemical Society (GDCh). In 1991, VCH acquired Akademie Verlag :''There also were unrelated publishing houses in Stuttgart and in (East-)Berlin, and there is the (JAVG).'' Akademie Verlag (AV) is a German scientific and academic publishing company, founded in 1946 in the Soviet-occupied eastern part .... It has been owned by John Wiley & Sons since 1996. The humanities section of Akademie Verlag and the Akademie brand were sold in 1997 to R. Oldenbourg Verlag, while VCH retained the natural sciences catalog. References External links * Wiley (publisher) Publishing companies of Germany Publishing companies established in 1921 Weinheim German companies established in 1921 {{publish-company-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Graph Invariants
Graph may refer to: Mathematics *Graph (discrete mathematics), a structure made of vertices and edges **Graph theory, the study of such graphs and their properties *Graph (topology), a topological space resembling a graph in the sense of discrete mathematics *Graph of a function *Graph of a relation *Graph paper *Chart, a means of representing data (also called a graph) Computing *Graph (abstract data type), an abstract data type representing relations or connections *graph (Unix), Unix command-line utility *Conceptual graph, a model for knowledge representation and reasoning Other uses * HMS ''Graph'', a submarine of the UK Royal Navy See also *Complex network *Graf *Graff (other) *Graph database *Grapheme, in linguistics *Graphemics *Graphic (other) *-graphy (suffix from the Greek for "describe," "write" or "draw") *List of information graphics software *Statistical graphics Statistical graphics, also known as statistical graphical techniques, are graphic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mathematical Chemistry
Mathematical chemistry is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry. Major areas of research in mathematical chemistry include chemical graph theory, which deals with topology such as the mathematical study of isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships; and chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry. Another important area is molecular knot theory and circuit topology that describe the topology of folded linear molecules such as proteins and Nucleic Acids. The history of the approach may be traced back to the 19th century. Georg Helm published a treatise titled "The Principles of M ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cheminformatics
Cheminformatics (also known as chemoinformatics) refers to 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 structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research and dev ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
