The ZINC database (

recursive acronym A recursive acronym is an acronym that refers to itself, and appears most frequently in computer programming. The term was first used in print in 1979 in Douglas Hofstadter's book '' Gödel, Escher, Bach: An Eternal Golden Braid'', in which Hofs ...

: ''ZINC is not commercial'') is a curated collection of commercially available

chemical compounds A chemical compound is a chemical substance composed of many identical molecules (or molecular entities) containing atoms from more than one chemical element held together by chemical bonds. A molecule consisting of atoms of only one element ...

prepared especially for

virtual screening Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor (biochemistry), r ...

. ZINC is used by investigators (generally people with training as

biologist A biologist is a scientist who conducts research in biology. Biologists are interested in studying life on Earth, whether it is an individual Cell (biology), cell, a multicellular organism, or a Community (ecology), community of Biological inter ...

s or

chemist A chemist (from Greek ''chēm(ía)'' alchemy; replacing ''chymist'' from Medieval Latin ''alchemist'') is a graduated scientist trained in the study of chemistry, or an officially enrolled student in the field. Chemists study the composition of ...

s) in

pharmaceutical companies The pharmaceutical industry is a Medicine, medical industry that discovers, develops, produces, and markets pharmaceutical goods such as medications and medical devices. Medications are then administered to (or Self-medicate, self-administered b ...

, biotechnology companies, and

research universities A research university or a research-intensive university is a university that is committed to research as a central part of its mission. They are "the key sites of knowledge production", along with "intergenerational knowledge transfer and the ...

Scope and access

ZINC is different from other

chemical databases A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data. Types of chemical databases Bioactiv ...

because it aims to represent the biologically relevant, three dimensional form of the

molecule A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemi ...

Curation and updates

ZINC is updated regularly and may be downloaded and used

free of charge The adjective ''free'' in English is commonly used in one of two meanings: "at no monetary cost" (''gratis'') or "with little or no restriction" (''libre''). This ambiguity can cause issues where the distinction is important, as it often is in ...

. It is developed by John Irwin in the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the

University of California, San Francisco The University of California, San Francisco (UCSF) is a Public university, public Land-grant university, land-grant research university in San Francisco, California, United States. It is part of the University of California system and is dedic ...

Version

The latest release of the website interface is "ZINC-22". The database is continuously updated and is claimed to contain over 37 billion commercially available molecules.

Uses

The database is typically used for molecule mining, a process in which

Quantitative structure–activity relationship 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 "predi ...

s are used to find new compounds with improved biological activity, given a known starting point found, for example, by

high-throughput screening High-throughput screening (HTS) is a method for scientific discovery especially used in drug discovery and relevant to the fields of biology, materials science and chemistry. Using robotics, data processing/control software, liquid handling device ...

References

External links