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 Che ...

s for structures (

SMILES 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 ...

), 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 (U of R, UR, or U of Rochester) is a private research university in Rochester, New York. The university grants undergraduate and graduate degrees, including doctoral and professional degrees. The University of Roc ...

, 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. It was established in 1921 by industrialist and philanthropist George Eastman. It offers Bachelor of Music (B.M ...

, 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 A university () is an educational institution, institution of higher education, higher (or Tertiary education, tertiary) education and research which awards academic degrees in several Discipline (academia), academic disciplines. Universities ty ...

, where he graduated with a PhD in environmental engineering in 1978. His PhD project involves the study of

Polychlorinated biphenyl Polychlorinated biphenyls (PCBs) are highly carcinogenic chemical compounds, formerly used in industrial and consumer products, whose production was banned in the United States by the Toxic Substances Control Act in 1979 and internationally by t ...

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 the third-largest by surface area (), after Lake Superior and Lake Huron. To the east, its basin is conjoined with that o ...

at the

. He developed a computational model using data from the

United States Environmental Protection Agency The Environmental Protection Agency (EPA) is an independent executive agency of the United States federal government tasked with environmental protection matters. President Richard Nixon proposed the establishment of EPA on July 9, 1970; it be ...

(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 , settlement_type = City , nicknames = Twin Ports (with Superior), Zenith City , motto = , image_skyline = , image_caption = Clockwise from top: urban Duluth skyline; Minnesota ...

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 A chemical nomenclature is a set of rules to generate systematic names for chemical compounds. The nomenclature used most frequently worldwide is the one created and developed by the International Union of Pure and Applied Chemistry (IUPAC). The ...

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 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 f ...

, or SMILES, such that it's easy for both humans and computers to understand. Weininger moved to

Pomona College Pomona College ( ) is a private liberal arts college in Claremont, California. It was established in 1887 by a group of Congregationalists who wanted to recreate a "college of the New England type" in Southern California. In 1925, it became ...

Claremont, California Claremont () is a suburban city on the eastern edge of Los Angeles County, California, United States, east of downtown Los Angeles. It is in the Pomona Valley, at the foothills of the San Gabriel Mountains. As of the 2010 census it had a popul ...

, working with

Corwin Hansch Corwin Herman Hansch (October 6, 1918 – May 8, 2011) was a Professor of Chemistry at Pomona College in California. He became known as the 'father of computer-assisted molecule design.' Education and Career Hansch was born on October 6, 1918 in ...

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 borough of New York City, coextensive with Kings County, in the U.S. state of New York. Kings County is the most populous county in the State of New York, and the second-most densely populated county in the United States, be ...

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 b ...

was published in 2003, featuring Weininger and other leaders of informatics in the Santa Fe area.

References

{{DEFAULTSORT:Weininger, David 1952 births 2016 deaths Computational chemists University of Rochester alumni University of Wisconsin–Madison alumni Alumni of the University of Bristol People from Brooklyn

Education and career

Personal life

Works mentioning Weininger

See also

References