Johann Gasteiger | |
|---|---|
 | |
| Born | 27 October 1941 |
| Nationality | German |
| Alma mater | ETH Zurich University of Zurich Ludwig Maximilian University of Munich |
| Known for | Cheminformatics Neural networks in Chemistry |
| Scientific career | |
| Fields | Chemist |
| Institutions | University of Erlangen-Nuremberg Technical University of Munich |
| Doctoral advisor | Rolf Huisgen |
Johann Gasteiger (27 October 1941 in Dachau) is a German Chemist and a Chemoinformatician on which he wrote and edited various books. [1] [2]
Johann Gasteiger studied Chemistry at Ludwig Maximilian University of Munich, ETH Zurich and University of Zurich. He obtained his PhD in Organic Chemistry at Ludwig Maximilian University of Munich in 1971 with Professor Rolf Huisgen. After Postdoc at the University of California, Berkeley until 1972, he was an assistant professor at Technical University of Munich and received his Habilitation in 1979 under the mentorship of Professor Ivar Ugi. From 1994 until 2007 he was a professor at University of Erlangen–Nuremberg in the "Computer-Chemie-Centrum", which he cofounded. In 1997, Johann Gasteiger founded the company Molecular Networks, which distributes software developed at the Computer-Chemie-Centrum.
Johann Gasteiger is one of the pioneers of Cheminformatics. His main research interest is the development of software for drug design (for example via QSAR, the simulation of chemical reactions, for synthesis planning in organic chemistry, machine learning for spectroscopy, and the application of neural networks and genetic algorithms in chemistry.
In 1979, Johann Gasteiger and Mario Marsili published a method for the iterative calculation of atomic partial charges in molecules. [3] This work is his most-cited publication. [4] Between 1987 and 1991 Johann Gasteiger was a project manager for the development of the ChemInform RX database. Since 1985, the 3D structure generator CORINA is developed in his group. [5]
Johann Gasteiger has pioneered the use of neural networks in chemistry. [6] [7] It is mainly his contribution that neural networks are one of standard methods in Cheminformatics today.
Friedrich August Kekulé, later Friedrich August Kekule von Stradonitz, was a German organic chemist. From the 1850s until his death, Kekulé was one of the most prominent chemists in Europe, especially in theoretical chemistry. He was the principal founder of the theory of chemical structure and in particular the Kekulé structure of benzene.
Cheminformatics 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 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.
Quantitative structure–activity relationship 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) to the potency of the response variable (Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable.
Tautomers are structural isomers of chemical compounds that readily interconvert. The chemical reaction interconverting the two is called tautomerization. This conversion commonly results from the relocation of a hydrogen atom within the compound. The phenomenon of tautomerization is called tautomerism, also called desmotropism. Tautomerism is for example relevant to the behavior of amino acids and nucleic acids, two of the fundamental building blocks of life.
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.
Phorone, or diisopropylidene acetone, is a yellow crystalline substance with a geranium odor, with formula C9H14O or ( 2C=CH)2C=O.
Kyriacos Costa Nicolaou is a Cypriot-American chemist known for his research in the area of natural products total synthesis. He is currently Harry C. and Olga K. Wiess Professor of Chemistry at Rice University, having previously held academic positions at The Scripps Research Institute/UC San Diego and the University of Pennsylvania.
Levulinic acid, or 4-oxopentanoic acid, is an organic compound with the formula CH3C(O)CH2CH2CO2H. It is classified as a keto acid. This white crystalline solid is soluble in water and polar organic solvents. It is derived from degradation of cellulose and is a potential precursor to biofuels, such as ethyl levulinate.
ISIS/Draw was a chemical structure drawing program developed by MDL Information Systems. It introduced a number of file formats for the storage of chemical information that have become industry standards.
François Diederich was a Luxembourgian chemist specializing in organic chemistry.
Rolf Huisgen was a German chemist. His importance in synthetic organic chemistry extends to the enormous influence he had in post-war chemistry departments in Germany and Austria, due to a large number of his habilitants becoming professors. His major achievement was the development of the 1,3-dipolar cycloaddition reaction, also called the Huisgen cycloaddition.
Jure Zupan is a Slovenian physicist and founder of chemomectrics research in Slovenia, known for his work in applications and development of artificial neural networks in chemistry.
ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, originally developed by Bio-Rad Laboratories, Inc. It was first developed by SoftShell International in the 1990s. Bio-Rad acquired this technology in 1996 and eventually made it part of their KnowItAll software product line, offering a specific ChemWindow edition of their software for structure drawing and publishing. They have also incorporated ChemWindow structure drawing components into their KnowItAll spectroscopy software packages with their DrawIt, ReportIt, and MineIt tools.
An alkylbenzene is a chemical compound that contains a monocyclic aromatic ring attaching to one or more saturated hydrocarbon chains. Alkylbenzenes are derivatives of benzene, in which one or more hydrogen atoms are replaced by alkyl groups. The simplest member, toluene, has the hydrogen atom of the benzene ring replaced by a methyl group. The chemical formula of alkylbenzenes is CnH2n-6.
Matched molecular pair analysis (MMPA) is a method in cheminformatics that compares the properties of two molecules that differ only by a single chemical transformation, such as the substitution of a hydrogen atom by a chlorine one. Such pairs of compounds are known as matched molecular pairs (MMP). Because the structural difference between the two molecules is small, any experimentally observed change in a physical or biological property between the matched molecular pair can more easily be interpreted. The term was first coined by Kenny and Sadowski in the book Chemoinformatics in Drug Discovery.
Richard Dronskowski is a German chemist and physicist. He is a full professor at the RWTH Aachen University.
Ilan Marek is a bi-national French-Israeli chemist. He is particularly interested in the design and development of new stereo- and enantioselective strategies for the creation of several contiguous stereogenic centres and by the functionalization of organic molecules at the least reactive position. These processes are carried out in a single chemical step and lead to the synthesis of complex molecular structures. Understanding reaction mechanisms provides insight into the origins of stereoselectivity and governs optimization for the development of the most effective and general methodologies possible.
Klaus Müllen is a German chemist working in the fields of polymer chemistry, supramolecular chemistry and nanotechnology. He is known for the synthesis and exploration of the properties of graphene-like nanostructures and their potential applications in organic electronics.
Kristin Susan Bowman-James is an American chemist who is a distinguished professor at the University of Kansas. Her research makes use of host–guest chemistry to design new molecules for biology and the environment. She was awarded the 2021 American Chemical Society Award in Inorganic Chemistry.
| International | |
|---|---|
| National | |
| Academics | |
| Other | |
