David Weininger
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David Weininger (August 5, 1952 – November 2, 2016) was an American cheminformatician and entrepreneur. He was most notable for inventing the chemical
line notation Line notation is a typographical notation system using ASCII characters, most often used for chemical nomenclature. Chemistry * Cell notation for representation of an electrochemical cell * Dyson / IUPAC (1944) * Hayward (1961) * International Ch ...
s for structures (
SMILES A smile is a facial expression formed primarily by flexing the muscles at the sides of the mouth. Some smiles include a contraction of the muscles at the corner of the eyes, an action known as a Duchenne smile. Among humans, a smile expresses d ...
), substructures ( SMARTS) and reactions ( SMIRKS). He also founded Daylight Chemical Information Systems, Inc.


Education and career

Weininger studied at
University of Rochester The University of Rochester is a private university, private research university in Rochester, New York, United States. It was founded in 1850 and moved into its current campus, next to the Genesee River in 1930. With approximately 30,000 full ...
, first at the
Eastman School of Music The Eastman School of Music is the music school of the University of Rochester, a private research university in Rochester, New York, United States. Established in 1921 by celebrated industrialist and philanthropist George Eastman, it was the ...
, then switched to chemistry. After graduation, he worked for General Electric in Canada, where he worked on water management. He then attended
University of Wisconsin–Madison The University of Wisconsin–Madison (University of Wisconsin, Wisconsin, UW, UW–Madison, or simply Madison) is a public land-grant research university in Madison, Wisconsin, United States. It was founded in 1848 when Wisconsin achieved st ...
, where he graduated with a PhD in environmental engineering in 1978. His PhD project involves the study of
Polychlorinated biphenyl Polychlorinated biphenyls (PCBs) are organochlorine compounds with the formula Carbon, C12Hydrogen, H10−''x''Chloride, Cl''x''; they were once widely used in the manufacture of carbonless copy paper, as heat transfer fluids, and as dielectri ...
s in
Lake Michigan Lake Michigan ( ) is one of the five Great Lakes of North America. It is the second-largest of the Great Lakes by volume () and depth () after Lake Superior and the third-largest by surface area (), after Lake Superior and Lake Huron. To the ...
at the
University of Wisconsin–Madison The University of Wisconsin–Madison (University of Wisconsin, Wisconsin, UW, UW–Madison, or simply Madison) is a public land-grant research university in Madison, Wisconsin, United States. It was founded in 1848 when Wisconsin achieved st ...
. He developed a computational model using data from the
United States Environmental Protection Agency The Environmental Protection Agency (EPA) is an independent agency of the United States government tasked with environmental protection matters. President Richard Nixon proposed the establishment of EPA on July 9, 1970; it began operation on De ...
(EPA) using computer graphics algorithms, by then still a nascent field. Upon graduation, he was hired by the EPA directly in its National Water Quality Laboratory in
Duluth, Minnesota Duluth ( ) is a Port, port city in the U.S. state of Minnesota and the county seat of St. Louis County, Minnesota, St. Louis County. Located on Lake Superior in Minnesota's Arrowhead Region, the city is a hub for cargo shipping. The population ...
to develop similar models for other chemicals. During this period, Weininger started working with chemical databases which include structure-activity relationships. Weininger realized the difficulty to balance the
IUPAC nomenclature IUPAC nomenclature is a set of recommendations for naming chemical compounds and for describing chemistry and biochemistry in general. The International Union of Pure and Applied Chemistry (IUPAC) is the international authority on chemical nomenc ...
for chemicals, used by human, and the Wiswesser line notation which was more efficient for computer processing. Weininger developed
Simplified molecular-input line-entry system Simplification, Simplify, or Simplified may refer to: Mathematics Simplification is the process of replacing a expression (mathematics), mathematical expression by an equivalent one that is simpler (usually shorter), according to a well-founded or ...
, or SMILES, such that it's easy for both humans and computers to understand. Weininger moved to
Pomona College Pomona College ( ) is a private university, private Liberal arts colleges in the United States, liberal arts college in Claremont, California. It was established in 1887 by a group of Congregationalism in the United States, Congregationalists ...
in
Claremont, California Claremont () is a suburban city in eastern Los Angeles County, California, United States, east of Los Angeles. It lies in the Pomona Valley at the foothills of the San Gabriel Mountains. As of the 2010 United States Census, 2010 census it had ...
, working with Corwin Hansch and Albert Leo to work on the prediction of
octanol-water partition coefficient The ''n''-octanol-water partition coefficient, ''K''ow is a partition coefficient for the two-phase system consisting of ''n''-octanol and water. ''K''ow is also frequently referred to by the symbol P, especially in the English literature. It is a ...
(LogP) for molecules, which resulted in the software, cLogP, in 1983. The first publication on SMILES came out in 1988, while Weininger was affiliated with Pomona College. In 1987, Weininger founded Daylight Chemical Information Systems, Inc. along with his brother Arthur Weininger and the business associate Yosi Taitz.


Personal life

Weininger was born in
Brooklyn, New York Brooklyn is a Boroughs of New York City, borough of New York City located at the westernmost end of Long Island in the New York (state), State of New York. Formerly an independent city, the borough is coextensive with Kings County, one of twelv ...
to Joseph and Marion Weininger as the eldest of three children, along with Arthur and Johanan. His father Joseph was from Austria and worked as a chemist in General Electric.


Works mentioning Weininger

The Info Mesa: Science, Business, and New Age Alchemy on the Santa Fe Plateau by
Ed Regis (author) Edward Regis, Jr (born 1944) — known as Ed Regis — is an American philosopher, educator and author. He specializes in books and articles about science, philosophy and intelligence. His topics have included nanotechnology, transhumanism and bi ...
was published in 2003, featuring Weininger and other leaders of informatics in the Santa Fe area.


See also

* Corwin Hansch * Anthony Nicholls


References


External links


Tribute to David Weininger
Journal of Computer-Aided Molecular Design volume 32, pages 313–319 (2018) {{DEFAULTSORT:Weininger, David 1952 births 2016 deaths American computational chemists University of Rochester alumni University of Wisconsin–Madison alumni Alumni of the University of Bristol Scientists from Brooklyn Pomona College faculty