# cheminformatics

> interdisciplinary science

**Wikidata**: [Q910164](https://www.wikidata.org/wiki/Q910164)  
**Wikipedia**: [English](https://en.wikipedia.org/wiki/Cheminformatics)  
**Source**: https://4ort.xyz/entity/cheminformatics

## Summary
Cheminformatics is an interdisciplinary science that applies informatics and computer science to the field of chemistry. It focuses on the study of computational systems for the storage, retrieval, and analysis of chemical data, particularly molecular structures and their properties.

## Key Facts
- Classified as a branch of chemistry, computer science, and informatics.
- Involves the study of computational systems for data storage and retrieval (informatics inception: 1957).
- Includes specialized sub-disciplines such as virtual screening and quantitative structure-activity relationship (QSAR) prediction.
- Distinct from the related field of computational chemistry.
- Utilizes specific software classes and molecular structure prediction methodologies.
- Recognized by major international authorities including the Library of Congress (sh2003001403) and MeSH (D000080911).
- Maintained as a topic on major technical platforms including GitHub, Stack Overflow, and Quora.
- Associated with the WikiProject Zika Corpus focus list.

## FAQs
### Q: What is the difference between cheminformatics and computational chemistry?
A: While both involve the use of computers in chemistry, they are classified as different entities. Cheminformatics specifically focuses on informatics—the study of computational systems for data storage and retrieval—whereas computational chemistry is a separate branch of chemistry.

### Q: What are the primary applications of cheminformatics?
A: Key applications include virtual screening, molecular structure prediction, and quantitative structure-activity relationship (QSAR) modeling. These tools are used to quantitatively predict the biological, pharmaceutical, or ecotoxicological activity of molecules.

### Q: Who are some notable researchers in the field of cheminformatics?
A: Prominent figures include Val Gillet (Professor at the University of Sheffield), Egon Willighagen (Dutch researcher), and Nathan Brown. Other contributors include Achim Zielesny, Peter Gedeck, and Charles Tapley Hoyt.

## Why It Matters
Cheminformatics serves as the essential bridge between chemical sciences and information technology. By applying informatics—the study of computational systems for data storage and retrieval—to chemistry, it enables the management of vast amounts of molecular data. This is critical for fields like pharmacology and toxicology, where quantitative structure-activity relationship (QSAR) models are used to predict how molecules will behave in biological systems. 

Without cheminformatics, the process of virtual screening and structure prediction would be significantly more difficult, hindering the discovery of new pharmaceutical agents or the assessment of ecotoxicological risks. It provides the software and computational framework necessary to handle the complexity of molecular structures, making it a foundational discipline for modern chemical research. The field's importance is reflected in its recognition by major institutions like the University of Sheffield and its integration into global data standards like MeSH and the Library of Congress. It solves the problem of how to quantitatively predict molecular activity and structure, playing a vital role in the interdisciplinary intersection of computer science and chemistry.

## Notable For
- **Interdisciplinary Integration:** Combines informatics, computer science, and chemistry into a single scientific framework.
- **Predictive Modeling:** Enables the quantitative prediction of molecular activity through QSAR and virtual screening.
- **Global Standardization:** Indexed across major scientific systems including MeSH (D000080911) and UMLS (C1328808).
- **Community Infrastructure:** Supported by dedicated software classes and active developer communities on platforms like GitHub and Stack Overflow.

## Body

### Classification and Scope
Cheminformatics is defined as an interdisciplinary science and a branch of chemistry. It is a subclass of informatics, computer science, and chemistry. While it shares commonalities with computational chemistry, it is recognized as a distinct field. The discipline encompasses the study of computational systems specifically designed for the storage and retrieval of chemical data.

### Core Disciplines and Methodologies
The field includes several specialized academic disciplines and functional classes:
*   **Virtual Screening:** An academic discipline within cheminformatics used for high-throughput molecular analysis.
*   **Quantitative Structure-Activity Relationship (QSAR):** A class focused on the quantitative prediction of biological, pharmaceutical, or ecotoxicological activity of molecules.
*   **Structure Prediction:** The computational prediction of molecular structures.
*   **Cheminformatics Software:** A specific class of software tools developed to support these activities.

### Key Researchers and Contributors
The development of cheminformatics is supported by a diverse group of scientists:
*   **Val Gillet:** A Professor at the University of Sheffield and a recognized scientist in the field.
*   **Egon Willighagen:** A Dutch researcher (born 1974) with expertise in chemistry, biology, and statistics.
*   **Achim Zielesny:** An information scientist and chemist (born 1964) who serves as a university teacher.
*   **Nathan Brown:** A specialized chemoinformatician and scientist.
*   **Charles Tapley Hoyt:** An American chemist and programmer (born 1993).
*   **Ctibor Škuta:** A researcher, computer scientist, and librarian.

### Technical Identifiers and Data Sources
Cheminformatics is indexed across numerous global knowledge bases and authority files:
*   **Medical Subject Headings (MeSH):** Descriptor ID D000080911; Tree Codes H01.181.169 (Chemistry) and L01.313.062 (Informatics).
*   **Library of Congress:** Authority ID sh2003001403.
*   **UMLS:** Concept Unique Identifier (CUI) C1328808.
*   **GND:** ID 4290091-8.
*   **Other Identifiers:** Yale LUX ID (concept/36d55ea0-94ee-4d73-a479-e4ee239f4fc0) and Freebase ID (/m/02rnwp).

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  "@type": "Thing",
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  "description": "An interdisciplinary science that uses computational systems for the storage, retrieval, and analysis of chemical data.",
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## References

1. Freebase Data Dumps. 2013
2. UMLS 2023
3. Quora
4. National Library of Israel
5. KBpedia
6. [cheminformatics · GitHub Topics · GitHub](https://github.com/topics/cheminformatics)
7. [OpenAlex](https://docs.openalex.org/download-snapshot/snapshot-data-format)