Title: computer-assisted molecular design
Long Title: IUPAC Gold Book - computer-assisted molecular design
DOI: 10.1351/goldbook.CT06954
Status: current

Definition
Computer-assisted molecular design involves all computer-assisted techniques used to discover, design and optimize compounds with desired structure and properties.

Related Term
- molecular design: https://goldbook.iupac.org//terms/view/MT06968

Source
- PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1141 (https://doi.org/10.1351/pac199769051137)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/CT06954/html
- json: https://goldbook.iupac.org/terms/view/CT06954/json
- xml: https://goldbook.iupac.org/terms/view/CT06954/xml

Citation: Citation: 'computer-assisted molecular design' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.CT06954
License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.
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Disclaimer: The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.
Accessed: 2026-04-18T17:25:45+00:00